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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HCV85-siRNA721-466d810c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA721-466d810c/inputs/seq.fa: 2 curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_ curr_seq: _ACGUUUGGUUUUUCUUUGAGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG chainId: B, chainSeq: ACGUUUGGUUUUUCUUUGAGG 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 85 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((((((((..(((((((((((((((...((((.....))))..))))))))))........)))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 42, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 41, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 40, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 39, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 38, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 37, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 36, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 35, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 34, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 33, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 32, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 31, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 30, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 29, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 26, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 86 nucl1: 25, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 87 nucl1: 24, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 88 nucl1: 23, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 89 nucl1: 22, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 90 nucl1: 21, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 91 nucl1: 20, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 92 nucl1: 19, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 93 nucl1: 18, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 94 nucl1: 17, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 95 nucl1: 16, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 96 nucl1: 15, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 97 nucl1: 14, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 98 nucl1: 13, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 99 nucl1: 12, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 100 nucl1: 11, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 101 nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 102 nucl1: 9, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 103 nucl1: 8, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 104 nucl1: 7, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 105 nucl1: 6, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 106 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 106.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (S_DIST_RNA) chem. 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: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3400.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3400.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791179 (E_RNA) where: Base-Base interactions energy: -6.560 where: short stacking energy: -6.560 Base-Backbone interact. energy: -0.000 local terms energy: -413.231456 where: bonds (distance) C4'-P energy: -102.987 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 3820.499 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -759.874631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.874631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693021 (E_RNA) where: Base-Base interactions energy: -492.710 where: short stacking energy: -191.772 Base-Backbone interact. energy: 0.205 local terms energy: -295.996492 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -73.823 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 27.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -800.499048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.499048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.343041 (E_RNA) where: Base-Base interactions energy: -553.406 where: short stacking energy: -202.292 Base-Backbone interact. energy: -1.285 local terms energy: -281.406231 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 34.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -681.556198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.556198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.640956 (E_RNA) where: Base-Base interactions energy: -462.681 where: short stacking energy: -196.161 Base-Backbone interact. energy: -1.295 local terms energy: -262.664621 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 45.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -854.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.612389 (E_RNA) where: Base-Base interactions energy: -588.744 where: short stacking energy: -219.925 Base-Backbone interact. energy: -1.313 local terms energy: -298.555832 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 33.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -790.077827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.077827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.275272 (E_RNA) where: Base-Base interactions energy: -565.576 where: short stacking energy: -214.913 Base-Backbone interact. energy: 1.560 local terms energy: -253.715073 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 25.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -740.897482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.897482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.841857 (E_RNA) where: Base-Base interactions energy: -508.006 where: short stacking energy: -216.133 Base-Backbone interact. energy: -1.262 local terms energy: -249.597115 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 17.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -830.792506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.792506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.753260 (E_RNA) where: Base-Base interactions energy: -583.359 where: short stacking energy: -225.818 Base-Backbone interact. energy: -2.076 local terms energy: -257.318696 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 11.961 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -673.973619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.973619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.076028 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -186.165 Base-Backbone interact. energy: -0.440 local terms energy: -260.596191 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 35.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -654.842686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.842686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.949711 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -161.800 Base-Backbone interact. energy: 2.182 local terms energy: -245.320412 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 30.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -615.970471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.970471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.165969 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.399 local terms energy: -212.486070 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 28.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -918.519025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.519025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.792340 (E_RNA) where: Base-Base interactions energy: -656.337 where: short stacking energy: -249.560 Base-Backbone interact. energy: 0.016 local terms energy: -274.471754 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 12.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -952.480705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.480705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.041068 (E_RNA) where: Base-Base interactions energy: -676.170 where: short stacking energy: -237.158 Base-Backbone interact. energy: -0.818 local terms energy: -285.685220 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -815.268552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.268552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.811328 (E_RNA) where: Base-Base interactions energy: -563.339 where: short stacking energy: -220.671 Base-Backbone interact. energy: -1.671 local terms energy: -276.473595 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 25.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -919.969040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.969040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.190282 (E_RNA) where: Base-Base interactions energy: -654.521 where: short stacking energy: -255.633 Base-Backbone interact. energy: -0.632 local terms energy: -295.037416 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: 30.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -852.793458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.793458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.479009 (E_RNA) where: Base-Base interactions energy: -618.880 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.785 local terms energy: -247.182978 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 13.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -909.101372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.101372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.257672 (E_RNA) where: Base-Base interactions energy: -634.839 where: short stacking energy: -243.725 Base-Backbone interact. energy: -1.648 local terms energy: -281.770623 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 9.156 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -833.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.121182 (E_RNA) where: Base-Base interactions energy: -590.022 where: short stacking energy: -223.647 Base-Backbone interact. energy: -1.380 local terms energy: -256.839901 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 12.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -821.061242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.061242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.204847 (E_RNA) where: Base-Base interactions energy: -591.022 where: short stacking energy: -230.403 Base-Backbone interact. energy: 1.490 local terms energy: -243.672904 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 12.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -699.351164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.351164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.428008 (E_RNA) where: Base-Base interactions energy: -483.661 where: short stacking energy: -186.375 Base-Backbone interact. energy: -1.209 local terms energy: -238.557803 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 24.077 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -785.670078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.670078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.655999 (E_RNA) where: Base-Base interactions energy: -569.183 where: short stacking energy: -213.202 Base-Backbone interact. energy: 2.203 local terms energy: -241.676676 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 22.986 (S_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: -1008.154899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.154899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.527316 (E_RNA) where: Base-Base interactions energy: -707.413 where: short stacking energy: -291.116 Base-Backbone interact. energy: -3.823 local terms energy: -304.291524 where: bonds (distance) C4'-P energy: -71.937 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 7.372 (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: 4 Temperature: 0.950000 Total energy: -951.241972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.241972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.684489 (E_RNA) where: Base-Base interactions energy: -658.374 where: short stacking energy: -255.696 Base-Backbone interact. energy: 0.452 local terms energy: -309.761699 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 16.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -992.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.442538 (E_RNA) where: Base-Base interactions energy: -712.685 where: short stacking energy: -282.998 Base-Backbone interact. energy: -1.196 local terms energy: -302.561786 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: 23.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -897.078093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.078093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.955258 (E_RNA) where: Base-Base interactions energy: -621.412 where: short stacking energy: -227.835 Base-Backbone interact. energy: -0.497 local terms energy: -289.045646 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 13.877 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1032.461880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.461880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.852626 (E_RNA) where: Base-Base interactions energy: -759.907 where: short stacking energy: -299.876 Base-Backbone interact. energy: -1.701 local terms energy: -277.584755 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: 6.391 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -930.864238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.864238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.142692 (E_RNA) where: Base-Base interactions energy: -656.685 where: short stacking energy: -255.137 Base-Backbone interact. energy: -2.471 local terms energy: -281.337941 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -914.886678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.886678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.963938 (E_RNA) where: Base-Base interactions energy: -648.460 where: short stacking energy: -252.172 Base-Backbone interact. energy: 3.193 local terms energy: -282.696930 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: 13.077 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -847.774952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.774952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.534111 (E_RNA) where: Base-Base interactions energy: -600.224 where: short stacking energy: -219.550 Base-Backbone interact. energy: -2.182 local terms energy: -257.127967 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: 11.759 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -937.358571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.358571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.561194 (E_RNA) where: Base-Base interactions energy: -680.425 where: short stacking energy: -260.159 Base-Backbone interact. energy: -0.952 local terms energy: -264.183650 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -797.626249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.626249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.517030 (E_RNA) where: Base-Base interactions energy: -582.116 where: short stacking energy: -212.385 Base-Backbone interact. energy: -1.278 local terms energy: -227.122964 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1029.315003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.315003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.974559 (E_RNA) where: Base-Base interactions energy: -704.818 where: short stacking energy: -250.475 Base-Backbone interact. energy: -1.737 local terms energy: -326.419208 where: bonds (distance) C4'-P energy: -66.886 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -70.443 Dist. restrs. and SS energy: 3.660 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1047.241247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.241247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.918734 (E_RNA) where: Base-Base interactions energy: -759.495 where: short stacking energy: -298.717 Base-Backbone interact. energy: -0.927 local terms energy: -310.497028 where: bonds (distance) C4'-P energy: -73.738 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: 23.677 (S_DIST_RNA) chem. 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: -943.616464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.616464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.571666 (E_RNA) where: Base-Base interactions energy: -666.321 where: short stacking energy: -268.473 Base-Backbone interact. energy: -1.150 local terms energy: -287.100660 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -67.336 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1081.472844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.472844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.300346 (E_RNA) where: Base-Base interactions energy: -757.776 where: short stacking energy: -307.065 Base-Backbone interact. energy: -0.593 local terms energy: -329.931139 where: bonds (distance) C4'-P energy: -65.700 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -84.469 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -920.351392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.351392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.726874 (E_RNA) where: Base-Base interactions energy: -650.706 where: short stacking energy: -236.291 Base-Backbone interact. energy: -0.840 local terms energy: -279.180569 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 10.375 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -973.044417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.044417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.053591 (E_RNA) where: Base-Base interactions energy: -699.762 where: short stacking energy: -265.583 Base-Backbone interact. energy: 0.143 local terms energy: -281.434793 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -935.529023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.529023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.525172 (E_RNA) where: Base-Base interactions energy: -672.287 where: short stacking energy: -241.549 Base-Backbone interact. energy: -0.500 local terms energy: -267.385382 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -982.646526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.646526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.852592 (E_RNA) where: Base-Base interactions energy: -700.947 where: short stacking energy: -286.214 Base-Backbone interact. energy: 0.143 local terms energy: -286.079536 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -883.234337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.234337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.891902 (E_RNA) where: Base-Base interactions energy: -643.404 where: short stacking energy: -249.429 Base-Backbone interact. energy: -1.086 local terms energy: -247.401521 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: 8.658 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -811.379014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.379014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.550795 (E_RNA) where: Base-Base interactions energy: -575.623 where: short stacking energy: -224.474 Base-Backbone interact. energy: -0.280 local terms energy: -252.647849 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 17.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1077.925099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.925099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.262795 (E_RNA) where: Base-Base interactions energy: -747.482 where: short stacking energy: -304.220 Base-Backbone interact. energy: -1.894 local terms energy: -333.886133 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1033.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.846788 (E_RNA) where: Base-Base interactions energy: -758.918 where: short stacking energy: -281.408 Base-Backbone interact. energy: -3.128 local terms energy: -292.801402 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1076.233921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.233921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.026422 (E_RNA) where: Base-Base interactions energy: -769.206 where: short stacking energy: -295.458 Base-Backbone interact. energy: -2.170 local terms energy: -309.650182 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -66.813 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -911.910312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.910312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.931363 (E_RNA) where: Base-Base interactions energy: -634.279 where: short stacking energy: -233.483 Base-Backbone interact. energy: 1.004 local terms energy: -292.656519 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1019.245782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.245782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.261984 (E_RNA) where: Base-Base interactions energy: -725.431 where: short stacking energy: -290.247 Base-Backbone interact. energy: 1.424 local terms energy: -302.255662 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -74.462 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -941.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.508612 (E_RNA) where: Base-Base interactions energy: -659.529 where: short stacking energy: -260.891 Base-Backbone interact. energy: -0.617 local terms energy: -290.362962 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 9.486 (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: 6 Temperature: 1.200000 Total energy: -950.865678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.865678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.668958 (E_RNA) where: Base-Base interactions energy: -686.368 where: short stacking energy: -257.699 Base-Backbone interact. energy: -1.528 local terms energy: -276.542929 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -949.864617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.864617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.637403 (E_RNA) where: Base-Base interactions energy: -669.714 where: short stacking energy: -260.139 Base-Backbone interact. energy: -2.118 local terms energy: -286.805334 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -921.125883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.125883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.148818 (E_RNA) where: Base-Base interactions energy: -639.034 where: short stacking energy: -235.173 Base-Backbone interact. energy: -0.662 local terms energy: -289.452811 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -820.409242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.409242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.359451 (E_RNA) where: Base-Base interactions energy: -589.858 where: short stacking energy: -227.416 Base-Backbone interact. energy: 0.354 local terms energy: -246.855196 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 15.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1107.577470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.577470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.428919 (E_RNA) where: Base-Base interactions energy: -783.710 where: short stacking energy: -320.014 Base-Backbone interact. energy: -0.083 local terms energy: -328.636369 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -89.534 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1149.561775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.561775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.613484 (E_RNA) where: Base-Base interactions energy: -799.680 where: short stacking energy: -326.257 Base-Backbone interact. energy: -1.563 local terms energy: -351.370227 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1020.274857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.274857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.905239 (E_RNA) where: Base-Base interactions energy: -738.165 where: short stacking energy: -264.685 Base-Backbone interact. energy: 0.357 local terms energy: -307.097604 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: 24.630 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1045.624568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.624568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.425602 (E_RNA) where: Base-Base interactions energy: -744.606 where: short stacking energy: -291.515 Base-Backbone interact. energy: -0.601 local terms energy: -306.218705 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -915.157342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.157342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.225497 (E_RNA) where: Base-Base interactions energy: -651.248 where: short stacking energy: -270.009 Base-Backbone interact. energy: -0.864 local terms energy: -274.113770 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -983.735151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.735151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.345934 (E_RNA) where: Base-Base interactions energy: -714.162 where: short stacking energy: -266.915 Base-Backbone interact. energy: 0.597 local terms energy: -280.425126 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -882.801420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.801420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.897871 (E_RNA) where: Base-Base interactions energy: -606.015 where: short stacking energy: -233.743 Base-Backbone interact. energy: -0.669 local terms energy: -288.214011 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 12.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -977.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.842432 (E_RNA) where: Base-Base interactions energy: -691.047 where: short stacking energy: -271.494 Base-Backbone interact. energy: -0.753 local terms energy: -292.041979 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -83.190 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -977.358504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.224034 (E_RNA) where: Base-Base interactions energy: -701.342 where: short stacking energy: -277.269 Base-Backbone interact. energy: -1.194 local terms energy: -279.687384 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -856.576425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.576425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.547948 (E_RNA) where: Base-Base interactions energy: -617.965 where: short stacking energy: -246.367 Base-Backbone interact. energy: 0.135 local terms energy: -258.718052 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: 19.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1164.300054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.300054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.942484 (E_RNA) where: Base-Base interactions energy: -817.998 where: short stacking energy: -340.377 Base-Backbone interact. energy: -0.935 local terms energy: -350.009608 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -73.045 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -96.666 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1088.598872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.598872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.366045 (E_RNA) where: Base-Base interactions energy: -772.671 where: short stacking energy: -320.642 Base-Backbone interact. energy: -0.649 local terms energy: -321.045428 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: 5.767 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1085.732618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.732618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.203986 (E_RNA) where: Base-Base interactions energy: -770.784 where: short stacking energy: -323.298 Base-Backbone interact. energy: -0.358 local terms energy: -321.061733 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -92.389 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1010.428662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.428662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.663974 (E_RNA) where: Base-Base interactions energy: -744.382 where: short stacking energy: -283.709 Base-Backbone interact. energy: -0.064 local terms energy: -300.217534 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 34.235 (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: 8 Temperature: 1.100000 Total energy: -1056.459552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.459552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.816088 (E_RNA) where: Base-Base interactions energy: -766.796 where: short stacking energy: -292.506 Base-Backbone interact. energy: 3.501 local terms energy: -299.520183 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -65.867 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -932.360009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.114519 (E_RNA) where: Base-Base interactions energy: -648.594 where: short stacking energy: -269.530 Base-Backbone interact. energy: -0.771 local terms energy: -292.749429 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -65.795 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -994.905701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.905701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.860127 (E_RNA) where: Base-Base interactions energy: -710.962 where: short stacking energy: -286.842 Base-Backbone interact. energy: -1.096 local terms energy: -288.802096 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -83.407 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -864.576580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.576580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.588361 (E_RNA) where: Base-Base interactions energy: -630.047 where: short stacking energy: -209.649 Base-Backbone interact. energy: -1.524 local terms energy: -244.017684 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 11.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -957.342950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.342950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.747739 (E_RNA) where: Base-Base interactions energy: -707.077 where: short stacking energy: -260.360 Base-Backbone interact. energy: -0.940 local terms energy: -256.730260 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -882.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.324332 (E_RNA) where: Base-Base interactions energy: -624.297 where: short stacking energy: -239.123 Base-Backbone interact. energy: -0.630 local terms energy: -272.397534 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 15.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1171.322670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.322670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.929247 (E_RNA) where: Base-Base interactions energy: -807.062 where: short stacking energy: -321.125 Base-Backbone interact. energy: -0.389 local terms energy: -367.478099 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -80.588 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -89.960 Dist. restrs. and SS energy: 3.607 (S_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: -1151.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.811281 (E_RNA) where: Base-Base interactions energy: -824.542 where: short stacking energy: -325.347 Base-Backbone interact. energy: -1.415 local terms energy: -327.854980 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -84.649 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1050.938456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.938456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.731832 (E_RNA) where: Base-Base interactions energy: -736.446 where: short stacking energy: -292.092 Base-Backbone interact. energy: 0.893 local terms energy: -323.178652 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -83.283 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1069.900905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.900905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.921127 (E_RNA) where: Base-Base interactions energy: -770.853 where: short stacking energy: -284.750 Base-Backbone interact. energy: 1.051 local terms energy: -303.119157 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -75.411 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -999.113691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.113691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.037813 (E_RNA) where: Base-Base interactions energy: -733.066 where: short stacking energy: -278.569 Base-Backbone interact. energy: -2.287 local terms energy: -288.684297 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 24.924 (S_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: 9 Temperature: 1.150000 Total energy: -973.321527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.321527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.745823 (E_RNA) where: Base-Base interactions energy: -675.387 where: short stacking energy: -275.469 Base-Backbone interact. energy: -2.403 local terms energy: -308.011476 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1041.037979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.037979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.741812 (E_RNA) where: Base-Base interactions energy: -745.317 where: short stacking energy: -280.655 Base-Backbone interact. energy: -1.698 local terms energy: -298.726269 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -79.302 Dist. restrs. and SS energy: 4.704 (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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1024.146907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.146907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.508725 (E_RNA) where: Base-Base interactions energy: -740.719 where: short stacking energy: -293.559 Base-Backbone interact. energy: -0.960 local terms energy: -284.829966 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -80.936 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -934.283221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.283221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.491494 (E_RNA) where: Base-Base interactions energy: -670.683 where: short stacking energy: -257.644 Base-Backbone interact. energy: -1.853 local terms energy: -268.955245 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -62.420 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -928.390865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.390865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.569267 (E_RNA) where: Base-Base interactions energy: -667.136 where: short stacking energy: -259.044 Base-Backbone interact. energy: 0.086 local terms energy: -270.519474 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: 9.178 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1162.934573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.934573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.082998 (E_RNA) where: Base-Base interactions energy: -852.779 where: short stacking energy: -326.046 Base-Backbone interact. energy: -0.237 local terms energy: -321.066887 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: 11.148 (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: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1180.153086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.153086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.100749 (E_RNA) where: Base-Base interactions energy: -848.378 where: short stacking energy: -334.483 Base-Backbone interact. energy: -1.491 local terms energy: -336.231308 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -78.389 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -87.225 Dist. restrs. and SS energy: 5.948 (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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1121.343989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.343989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.143189 (E_RNA) where: Base-Base interactions energy: -797.096 where: short stacking energy: -312.057 Base-Backbone interact. energy: -0.789 local terms energy: -329.258184 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -90.118 Dist. restrs. and SS energy: 5.799 (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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1026.813465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.813465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.443033 (E_RNA) where: Base-Base interactions energy: -708.784 where: short stacking energy: -278.490 Base-Backbone interact. energy: -1.093 local terms energy: -323.565910 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: 6.630 (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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1028.733040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.733040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.552310 (E_RNA) where: Base-Base interactions energy: -721.066 where: short stacking energy: -287.121 Base-Backbone interact. energy: 1.399 local terms energy: -313.884787 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -965.324595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.324595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.751879 (E_RNA) where: Base-Base interactions energy: -708.127 where: short stacking energy: -261.250 Base-Backbone interact. energy: 1.014 local terms energy: -286.638643 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 28.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1045.865693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.876128 (E_RNA) where: Base-Base interactions energy: -754.596 where: short stacking energy: -297.131 Base-Backbone interact. energy: -0.656 local terms energy: -295.623711 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: 5.010 (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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1022.245889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.245889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.760004 (E_RNA) where: Base-Base interactions energy: -724.341 where: short stacking energy: -289.475 Base-Backbone interact. energy: 1.990 local terms energy: -306.409592 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -79.240 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -902.902316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.902316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.227719 (E_RNA) where: Base-Base interactions energy: -641.909 where: short stacking energy: -258.556 Base-Backbone interact. energy: 0.341 local terms energy: -281.660248 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: 20.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -910.420171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.420171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.907014 (E_RNA) where: Base-Base interactions energy: -666.554 where: short stacking energy: -245.755 Base-Backbone interact. energy: 1.678 local terms energy: -254.031077 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1183.385678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.385678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.999194 (E_RNA) where: Base-Base interactions energy: -835.376 where: short stacking energy: -326.919 Base-Backbone interact. energy: -1.592 local terms energy: -353.031323 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -76.674 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -91.328 Dist. restrs. and SS energy: 6.614 (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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1179.306941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.306941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.733391 (E_RNA) where: Base-Base interactions energy: -841.564 where: short stacking energy: -329.947 Base-Backbone interact. energy: -3.508 local terms energy: -340.661649 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -55.919 tors. eta vs tors. theta energy: -91.857 Dist. restrs. and SS energy: 6.426 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1121.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.808194 (E_RNA) where: Base-Base interactions energy: -797.357 where: short stacking energy: -326.232 Base-Backbone interact. energy: -1.190 local terms energy: -332.260737 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -74.234 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -88.728 Dist. restrs. and SS energy: 8.860 (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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1035.052255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.052255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.441837 (E_RNA) where: Base-Base interactions energy: -721.555 where: short stacking energy: -281.720 Base-Backbone interact. energy: -1.322 local terms energy: -321.206986 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -73.696 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1014.165082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.165082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.032263 (E_RNA) where: Base-Base interactions energy: -718.750 where: short stacking energy: -289.995 Base-Backbone interact. energy: -0.130 local terms energy: -299.152246 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1082.689246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.689246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.531209 (E_RNA) where: Base-Base interactions energy: -769.939 where: short stacking energy: -306.198 Base-Backbone interact. energy: 1.768 local terms energy: -320.360648 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -73.774 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -88.253 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -921.335444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.335444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.146775 (E_RNA) where: Base-Base interactions energy: -681.086 where: short stacking energy: -252.940 Base-Backbone interact. energy: -2.391 local terms energy: -262.669419 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 24.811 (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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1012.076779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.076779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.598647 (E_RNA) where: Base-Base interactions energy: -737.415 where: short stacking energy: -290.953 Base-Backbone interact. energy: -0.032 local terms energy: -285.151125 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -942.771740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.771740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.510923 (E_RNA) where: Base-Base interactions energy: -672.988 where: short stacking energy: -254.616 Base-Backbone interact. energy: -0.061 local terms energy: -282.461437 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 12.739 (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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -926.069580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.069580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.434370 (E_RNA) where: Base-Base interactions energy: -681.272 where: short stacking energy: -273.592 Base-Backbone interact. energy: -1.477 local terms energy: -255.684734 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 12.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1194.593809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.593809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.474753 (E_RNA) where: Base-Base interactions energy: -834.216 where: short stacking energy: -339.808 Base-Backbone interact. energy: -0.600 local terms energy: -366.658235 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -92.770 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1183.790849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.790849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.999258 (E_RNA) where: Base-Base interactions energy: -847.799 where: short stacking energy: -335.298 Base-Backbone interact. energy: -0.960 local terms energy: -341.239707 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -93.556 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1112.076807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.076807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.336230 (E_RNA) where: Base-Base interactions energy: -794.424 where: short stacking energy: -316.831 Base-Backbone interact. energy: -0.529 local terms energy: -322.383500 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -88.325 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1053.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.002660 (E_RNA) where: Base-Base interactions energy: -749.444 where: short stacking energy: -309.882 Base-Backbone interact. energy: -0.411 local terms energy: -308.467738 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1071.285273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.285273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.579563 (E_RNA) where: Base-Base interactions energy: -764.731 where: short stacking energy: -306.825 Base-Backbone interact. energy: -2.277 local terms energy: -314.571143 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -71.754 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: 10.294 (S_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: 12 Temperature: 1.150000 Total energy: -1011.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.153447 (E_RNA) where: Base-Base interactions energy: -727.441 where: short stacking energy: -278.689 Base-Backbone interact. energy: 0.539 local terms energy: -293.251354 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1056.075660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.075660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.255762 (E_RNA) where: Base-Base interactions energy: -751.959 where: short stacking energy: -283.087 Base-Backbone interact. energy: -3.794 local terms energy: -307.502659 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -891.328804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.328804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.372598 (E_RNA) where: Base-Base interactions energy: -648.259 where: short stacking energy: -237.208 Base-Backbone interact. energy: 1.167 local terms energy: -261.280398 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -949.239759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.239759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.540051 (E_RNA) where: Base-Base interactions energy: -687.919 where: short stacking energy: -263.762 Base-Backbone interact. energy: 1.457 local terms energy: -267.077673 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -948.056240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.056240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.708465 (E_RNA) where: Base-Base interactions energy: -685.839 where: short stacking energy: -271.403 Base-Backbone interact. energy: -1.110 local terms energy: -270.759834 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: 9.652 (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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1203.086255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.086255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.339650 (E_RNA) where: Base-Base interactions energy: -850.806 where: short stacking energy: -339.843 Base-Backbone interact. energy: -1.570 local terms energy: -356.963684 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -59.668 tors. eta vs tors. theta energy: -92.217 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1162.322354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.322354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.673616 (E_RNA) where: Base-Base interactions energy: -854.851 where: short stacking energy: -335.241 Base-Backbone interact. energy: 1.686 local terms energy: -321.508333 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: 12.351 (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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1124.401297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.401297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.205937 (E_RNA) where: Base-Base interactions energy: -807.427 where: short stacking energy: -318.621 Base-Backbone interact. energy: -1.316 local terms energy: -320.463203 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -70.270 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1112.167147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.167147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.486615 (E_RNA) where: Base-Base interactions energy: -789.710 where: short stacking energy: -306.030 Base-Backbone interact. energy: -3.236 local terms energy: -329.540388 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -88.737 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1054.083503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.083503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.656257 (E_RNA) where: Base-Base interactions energy: -754.227 where: short stacking energy: -302.328 Base-Backbone interact. energy: -1.100 local terms energy: -306.329341 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1114.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.097330 (E_RNA) where: Base-Base interactions energy: -784.718 where: short stacking energy: -316.749 Base-Backbone interact. energy: -0.558 local terms energy: -335.820827 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1014.569362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.569362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.077130 (E_RNA) where: Base-Base interactions energy: -732.129 where: short stacking energy: -293.897 Base-Backbone interact. energy: 2.064 local terms energy: -292.012078 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -962.631952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.631952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.159052 (E_RNA) where: Base-Base interactions energy: -679.710 where: short stacking energy: -274.280 Base-Backbone interact. energy: 0.537 local terms energy: -292.985493 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: 9.527 (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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -869.598914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.598914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.322350 (E_RNA) where: Base-Base interactions energy: -615.252 where: short stacking energy: -230.009 Base-Backbone interact. energy: -1.982 local terms energy: -270.087985 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 17.723 (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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -909.487721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.487721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.094895 (E_RNA) where: Base-Base interactions energy: -627.575 where: short stacking energy: -231.145 Base-Backbone interact. energy: 3.100 local terms energy: -292.620756 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -75.842 Dist. restrs. and SS energy: 7.607 (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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1211.414205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.414205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.680238 (E_RNA) where: Base-Base interactions energy: -855.283 where: short stacking energy: -350.713 Base-Backbone interact. energy: -0.347 local terms energy: -361.051085 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -81.061 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -90.857 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1158.072814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.072814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.855700 (E_RNA) where: Base-Base interactions energy: -836.530 where: short stacking energy: -325.583 Base-Backbone interact. energy: -0.731 local terms energy: -326.594104 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -81.992 Dist. restrs. and SS energy: 5.783 (S_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: 14 Temperature: 1.000000 Total energy: -1131.404480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.404480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.707831 (E_RNA) where: Base-Base interactions energy: -822.867 where: short stacking energy: -321.371 Base-Backbone interact. energy: 2.865 local terms energy: -317.705935 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1158.241187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.241187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.624224 (E_RNA) where: Base-Base interactions energy: -844.161 where: short stacking energy: -329.896 Base-Backbone interact. energy: -1.304 local terms energy: -317.158365 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -92.714 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1123.181660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.181660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.640725 (E_RNA) where: Base-Base interactions energy: -797.299 where: short stacking energy: -339.628 Base-Backbone interact. energy: -0.487 local terms energy: -329.855430 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -98.495 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1028.760381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.760381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.826690 (E_RNA) where: Base-Base interactions energy: -743.182 where: short stacking energy: -308.720 Base-Backbone interact. energy: 1.171 local terms energy: -295.035884 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -994.879020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.879020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.654180 (E_RNA) where: Base-Base interactions energy: -718.388 where: short stacking energy: -283.662 Base-Backbone interact. energy: -1.222 local terms energy: -285.044185 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 9.775 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -991.219736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.219736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.671534 (E_RNA) where: Base-Base interactions energy: -710.354 where: short stacking energy: -275.196 Base-Backbone interact. energy: -0.920 local terms energy: -287.397654 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -950.884575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.884575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.879447 (E_RNA) where: Base-Base interactions energy: -706.797 where: short stacking energy: -265.826 Base-Backbone interact. energy: -2.625 local terms energy: -251.457888 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -67.589 Dist. restrs. and SS energy: 9.995 (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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -888.224352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.224352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.113500 (E_RNA) where: Base-Base interactions energy: -626.377 where: short stacking energy: -237.843 Base-Backbone interact. energy: 0.237 local terms energy: -271.972982 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1182.711877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.711877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.420982 (E_RNA) where: Base-Base interactions energy: -844.348 where: short stacking energy: -335.359 Base-Backbone interact. energy: -1.392 local terms energy: -342.680234 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -98.381 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1148.052639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.052639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.863751 (E_RNA) where: Base-Base interactions energy: -816.216 where: short stacking energy: -304.289 Base-Backbone interact. energy: -0.582 local terms energy: -336.065747 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1151.809809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.809809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.121821 (E_RNA) where: Base-Base interactions energy: -817.031 where: short stacking energy: -315.494 Base-Backbone interact. energy: -1.519 local terms energy: -338.572005 where: bonds (distance) C4'-P energy: -65.280 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -69.334 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -91.760 Dist. restrs. and SS energy: 5.312 (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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1114.703469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.703469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.970133 (E_RNA) where: Base-Base interactions energy: -807.119 where: short stacking energy: -317.829 Base-Backbone interact. energy: 4.266 local terms energy: -317.116508 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -70.439 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -86.583 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1142.581764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.581764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.936504 (E_RNA) where: Base-Base interactions energy: -803.377 where: short stacking energy: -337.715 Base-Backbone interact. energy: 1.181 local terms energy: -342.740259 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -93.391 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: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1022.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.337769 (E_RNA) where: Base-Base interactions energy: -730.055 where: short stacking energy: -278.929 Base-Backbone interact. energy: -1.163 local terms energy: -300.120492 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: 9.292 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1010.195522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.195522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.651788 (E_RNA) where: Base-Base interactions energy: -728.785 where: short stacking energy: -286.132 Base-Backbone interact. energy: -0.241 local terms energy: -288.625675 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -77.209 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -973.364946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.659962 (E_RNA) where: Base-Base interactions energy: -688.175 where: short stacking energy: -272.504 Base-Backbone interact. energy: -0.677 local terms energy: -295.808137 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: 11.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -918.691798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.787264 (E_RNA) where: Base-Base interactions energy: -686.720 where: short stacking energy: -278.272 Base-Backbone interact. energy: 1.485 local terms energy: -246.553030 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -74.239 Dist. restrs. and SS energy: 13.095 (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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -893.463104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.463104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.535917 (E_RNA) where: Base-Base interactions energy: -654.626 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.563 local terms energy: -248.346209 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 10.073 (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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1173.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.243057 (E_RNA) where: Base-Base interactions energy: -830.903 where: short stacking energy: -338.636 Base-Backbone interact. energy: -0.735 local terms energy: -346.604963 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -91.693 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1179.178683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.178683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.937018 (E_RNA) where: Base-Base interactions energy: -848.479 where: short stacking energy: -348.450 Base-Backbone interact. energy: 0.517 local terms energy: -334.974491 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -69.130 flat angles C4'-P-C4' energy: -75.661 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -86.711 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1140.072308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.072308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.259215 (E_RNA) where: Base-Base interactions energy: -809.262 where: short stacking energy: -317.341 Base-Backbone interact. energy: 1.183 local terms energy: -334.180244 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -88.171 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: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1098.529520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.529520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.690387 (E_RNA) where: Base-Base interactions energy: -792.226 where: short stacking energy: -306.791 Base-Backbone interact. energy: 2.563 local terms energy: -319.027012 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1135.685354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.685354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.974461 (E_RNA) where: Base-Base interactions energy: -811.570 where: short stacking energy: -333.079 Base-Backbone interact. energy: -1.270 local terms energy: -325.134434 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -94.647 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1037.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.993192 (E_RNA) where: Base-Base interactions energy: -759.371 where: short stacking energy: -291.916 Base-Backbone interact. energy: -0.794 local terms energy: -286.828335 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1017.626536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.626536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.805945 (E_RNA) where: Base-Base interactions energy: -734.057 where: short stacking energy: -292.541 Base-Backbone interact. energy: -1.301 local terms energy: -290.448102 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -65.704 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -976.968151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.968151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.171836 (E_RNA) where: Base-Base interactions energy: -702.046 where: short stacking energy: -278.349 Base-Backbone interact. energy: -0.460 local terms energy: -283.666056 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -931.100213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.100213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.897398 (E_RNA) where: Base-Base interactions energy: -662.305 where: short stacking energy: -261.297 Base-Backbone interact. energy: 0.029 local terms energy: -277.621798 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 8.797 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -890.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.504886 (E_RNA) where: Base-Base interactions energy: -645.631 where: short stacking energy: -269.308 Base-Backbone interact. energy: -0.204 local terms energy: -259.540476 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 13.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1197.859403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.859403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.188570 (E_RNA) where: Base-Base interactions energy: -859.639 where: short stacking energy: -344.314 Base-Backbone interact. energy: 0.624 local terms energy: -343.173664 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -71.819 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -88.905 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1187.739156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.739156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.532324 (E_RNA) where: Base-Base interactions energy: -832.007 where: short stacking energy: -343.558 Base-Backbone interact. energy: -1.718 local terms energy: -356.806817 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -100.085 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1165.477889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.477889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.225499 (E_RNA) where: Base-Base interactions energy: -831.157 where: short stacking energy: -333.140 Base-Backbone interact. energy: 0.873 local terms energy: -337.941854 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -75.787 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -94.728 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1144.653172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.653172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.906571 (E_RNA) where: Base-Base interactions energy: -836.595 where: short stacking energy: -337.162 Base-Backbone interact. energy: -0.347 local terms energy: -308.964597 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1118.075470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.075470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.085436 (E_RNA) where: Base-Base interactions energy: -816.225 where: short stacking energy: -310.056 Base-Backbone interact. energy: -1.008 local terms energy: -306.852480 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -91.148 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1102.284535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.284535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.089983 (E_RNA) where: Base-Base interactions energy: -791.605 where: short stacking energy: -314.117 Base-Backbone interact. energy: -0.983 local terms energy: -315.501802 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -76.980 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 5.805 (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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1049.379416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.379416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.593416 (E_RNA) where: Base-Base interactions energy: -728.926 where: short stacking energy: -295.229 Base-Backbone interact. energy: 0.132 local terms energy: -326.799631 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -83.075 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -984.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.560546 (E_RNA) where: Base-Base interactions energy: -695.623 where: short stacking energy: -283.595 Base-Backbone interact. energy: -0.822 local terms energy: -299.115305 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -932.470808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.470808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.436083 (E_RNA) where: Base-Base interactions energy: -673.786 where: short stacking energy: -269.213 Base-Backbone interact. energy: 0.189 local terms energy: -269.839129 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -956.417271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.417271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.984577 (E_RNA) where: Base-Base interactions energy: -687.087 where: short stacking energy: -250.182 Base-Backbone interact. energy: -2.546 local terms energy: -276.352341 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1176.313531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.313531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.907336 (E_RNA) where: Base-Base interactions energy: -837.847 where: short stacking energy: -335.895 Base-Backbone interact. energy: -0.113 local terms energy: -340.946820 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -87.779 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1166.918422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.131053 (E_RNA) where: Base-Base interactions energy: -847.375 where: short stacking energy: -326.595 Base-Backbone interact. energy: -1.083 local terms energy: -321.672740 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -62.823 flat angles C4'-P-C4' energy: -78.106 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -86.460 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1163.651720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.651720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.362869 (E_RNA) where: Base-Base interactions energy: -831.885 where: short stacking energy: -330.057 Base-Backbone interact. energy: -0.341 local terms energy: -336.136530 where: bonds (distance) C4'-P energy: -66.760 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -87.834 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1158.621333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.621333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.086935 (E_RNA) where: Base-Base interactions energy: -824.940 where: short stacking energy: -333.406 Base-Backbone interact. energy: -0.994 local terms energy: -337.152153 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -70.139 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -97.473 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1112.527125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.527125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.058248 (E_RNA) where: Base-Base interactions energy: -800.017 where: short stacking energy: -317.020 Base-Backbone interact. energy: -1.241 local terms energy: -313.799960 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -89.595 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1091.316295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.316295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.021212 (E_RNA) where: Base-Base interactions energy: -788.357 where: short stacking energy: -303.908 Base-Backbone interact. energy: -0.284 local terms energy: -310.380654 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -89.649 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1044.430970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.430970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.056185 (E_RNA) where: Base-Base interactions energy: -741.043 where: short stacking energy: -287.761 Base-Backbone interact. energy: -0.584 local terms energy: -315.429853 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -77.123 Dist. restrs. and SS energy: 12.625 (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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1001.656675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.656675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.011398 (E_RNA) where: Base-Base interactions energy: -726.622 where: short stacking energy: -301.169 Base-Backbone interact. energy: 1.244 local terms energy: -284.633634 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -968.057003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.057003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.909042 (E_RNA) where: Base-Base interactions energy: -717.296 where: short stacking energy: -302.643 Base-Backbone interact. energy: 0.542 local terms energy: -261.155034 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -946.077889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.077889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.050694 (E_RNA) where: Base-Base interactions energy: -693.055 where: short stacking energy: -275.888 Base-Backbone interact. energy: -1.341 local terms energy: -262.654447 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 10.973 (S_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: 19 Temperature: 0.900000 Total energy: -1198.678761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.678761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.900911 (E_RNA) where: Base-Base interactions energy: -853.320 where: short stacking energy: -337.116 Base-Backbone interact. energy: -0.667 local terms energy: -348.913966 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -93.633 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1170.438699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.438699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.830802 (E_RNA) where: Base-Base interactions energy: -825.463 where: short stacking energy: -342.906 Base-Backbone interact. energy: 0.527 local terms energy: -350.894425 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -67.911 flat angles C4'-P-C4' energy: -76.906 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -92.857 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1135.690302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.690302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.464196 (E_RNA) where: Base-Base interactions energy: -812.549 where: short stacking energy: -321.020 Base-Backbone interact. energy: -0.541 local terms energy: -326.374896 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -90.480 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1143.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.009207 (E_RNA) where: Base-Base interactions energy: -818.284 where: short stacking energy: -322.358 Base-Backbone interact. energy: -1.105 local terms energy: -328.620203 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -87.718 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1145.447452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.447452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.173297 (E_RNA) where: Base-Base interactions energy: -798.292 where: short stacking energy: -325.364 Base-Backbone interact. energy: 2.576 local terms energy: -350.457604 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -94.457 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1085.471075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.471075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.784633 (E_RNA) where: Base-Base interactions energy: -789.939 where: short stacking energy: -314.531 Base-Backbone interact. energy: -1.624 local terms energy: -302.222425 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: 8.314 (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: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -994.564534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.564534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.985953 (E_RNA) where: Base-Base interactions energy: -700.199 where: short stacking energy: -272.035 Base-Backbone interact. energy: 0.501 local terms energy: -301.288141 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: 6.421 (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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -999.228680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.228680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.281423 (E_RNA) where: Base-Base interactions energy: -726.983 where: short stacking energy: -278.386 Base-Backbone interact. energy: -0.452 local terms energy: -278.846246 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -84.745 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -965.780592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.780592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.743648 (E_RNA) where: Base-Base interactions energy: -692.752 where: short stacking energy: -259.627 Base-Backbone interact. energy: -1.257 local terms energy: -281.734111 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -70.153 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -997.942774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.942774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.117258 (E_RNA) where: Base-Base interactions energy: -724.462 where: short stacking energy: -276.161 Base-Backbone interact. energy: 3.595 local terms energy: -279.250564 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1220.143291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.143291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.705249 (E_RNA) where: Base-Base interactions energy: -879.237 where: short stacking energy: -349.669 Base-Backbone interact. energy: -0.343 local terms energy: -345.125071 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -90.497 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1189.361280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.361280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.728737 (E_RNA) where: Base-Base interactions energy: -836.987 where: short stacking energy: -329.694 Base-Backbone interact. energy: -1.384 local terms energy: -354.357375 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -93.341 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1166.471008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.471008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.442487 (E_RNA) where: Base-Base interactions energy: -817.306 where: short stacking energy: -326.210 Base-Backbone interact. energy: -0.993 local terms energy: -352.143841 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -58.128 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1142.973209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.973209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.342260 (E_RNA) where: Base-Base interactions energy: -816.258 where: short stacking energy: -333.066 Base-Backbone interact. energy: 0.500 local terms energy: -329.584163 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -68.470 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -96.547 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1142.233102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.009967 (E_RNA) where: Base-Base interactions energy: -811.826 where: short stacking energy: -331.600 Base-Backbone interact. energy: -0.624 local terms energy: -332.560202 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -102.674 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1072.288386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.288386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.458501 (E_RNA) where: Base-Base interactions energy: -785.515 where: short stacking energy: -305.425 Base-Backbone interact. energy: -2.016 local terms energy: -300.928092 where: bonds (distance) C4'-P energy: -66.435 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: 16.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1045.042301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.042301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.822363 (E_RNA) where: Base-Base interactions energy: -753.066 where: short stacking energy: -296.575 Base-Backbone interact. energy: -0.383 local terms energy: -296.373320 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -82.715 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -980.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.030867 (E_RNA) where: Base-Base interactions energy: -684.294 where: short stacking energy: -294.542 Base-Backbone interact. energy: -2.960 local terms energy: -306.777535 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: 13.971 (S_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: -1000.307403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.307403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.941316 (E_RNA) where: Base-Base interactions energy: -711.762 where: short stacking energy: -277.423 Base-Backbone interact. energy: 0.479 local terms energy: -292.658203 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -80.474 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -930.983942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.983942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.098800 (E_RNA) where: Base-Base interactions energy: -678.258 where: short stacking energy: -251.496 Base-Backbone interact. energy: 4.133 local terms energy: -263.974368 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 7.115 (S_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: 21 Temperature: 0.900000 Total energy: -1236.446728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.446728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.925721 (E_RNA) where: Base-Base interactions energy: -893.833 where: short stacking energy: -359.566 Base-Backbone interact. energy: -0.788 local terms energy: -346.305013 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -99.301 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1202.021183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.021183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.724136 (E_RNA) where: Base-Base interactions energy: -857.767 where: short stacking energy: -345.896 Base-Backbone interact. energy: 1.754 local terms energy: -349.711209 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -76.602 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -100.025 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1201.572196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.572196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.763024 (E_RNA) where: Base-Base interactions energy: -867.306 where: short stacking energy: -354.425 Base-Backbone interact. energy: -0.999 local terms energy: -334.457644 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -99.182 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1138.483102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.483102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.209580 (E_RNA) where: Base-Base interactions energy: -807.200 where: short stacking energy: -323.787 Base-Backbone interact. energy: -0.653 local terms energy: -333.356761 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1152.658127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.658127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.317460 (E_RNA) where: Base-Base interactions energy: -809.685 where: short stacking energy: -329.284 Base-Backbone interact. energy: -0.107 local terms energy: -344.525499 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -63.159 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -96.599 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: 21 Temperature: 1.150000 Total energy: -1078.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.867401 (E_RNA) where: Base-Base interactions energy: -769.239 where: short stacking energy: -315.125 Base-Backbone interact. energy: 2.887 local terms energy: -327.514708 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -72.200 flat angles P-C4'-P energy: -48.556 tors. eta vs tors. theta energy: -91.096 Dist. restrs. and SS energy: 15.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1022.495137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.495137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.985980 (E_RNA) where: Base-Base interactions energy: -736.777 where: short stacking energy: -283.854 Base-Backbone interact. energy: 0.872 local terms energy: -299.080779 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: 12.491 (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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1072.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.257111 (E_RNA) where: Base-Base interactions energy: -764.099 where: short stacking energy: -314.051 Base-Backbone interact. energy: -0.679 local terms energy: -310.479324 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -92.003 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -959.075852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.038114 (E_RNA) where: Base-Base interactions energy: -672.399 where: short stacking energy: -262.734 Base-Backbone interact. energy: -0.883 local terms energy: -292.756856 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -936.867049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.867049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.397580 (E_RNA) where: Base-Base interactions energy: -684.878 where: short stacking energy: -268.355 Base-Backbone interact. energy: -0.485 local terms energy: -261.034208 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: 9.531 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1222.607195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.607195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.430889 (E_RNA) where: Base-Base interactions energy: -873.220 where: short stacking energy: -358.557 Base-Backbone interact. energy: 1.274 local terms energy: -353.485282 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -51.600 tors. eta vs tors. theta energy: -101.304 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1193.046826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.046826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.188542 (E_RNA) where: Base-Base interactions energy: -857.384 where: short stacking energy: -329.322 Base-Backbone interact. energy: 3.006 local terms energy: -341.810504 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1181.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.397565 (E_RNA) where: Base-Base interactions energy: -844.497 where: short stacking energy: -341.860 Base-Backbone interact. energy: 0.166 local terms energy: -340.066143 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -99.567 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1123.752986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.752986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.411847 (E_RNA) where: Base-Base interactions energy: -813.036 where: short stacking energy: -314.161 Base-Backbone interact. energy: -0.266 local terms energy: -312.110025 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -93.070 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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1168.383313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.383313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.406116 (E_RNA) where: Base-Base interactions energy: -833.688 where: short stacking energy: -336.586 Base-Backbone interact. energy: -0.445 local terms energy: -335.273222 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -79.601 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -99.050 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1112.719282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.719282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.989145 (E_RNA) where: Base-Base interactions energy: -782.829 where: short stacking energy: -307.305 Base-Backbone interact. energy: -0.482 local terms energy: -338.678318 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -98.991 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1104.831991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.831991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.532069 (E_RNA) where: Base-Base interactions energy: -773.074 where: short stacking energy: -314.593 Base-Backbone interact. energy: -1.516 local terms energy: -330.942488 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -86.222 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1017.334693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.334693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.655130 (E_RNA) where: Base-Base interactions energy: -737.371 where: short stacking energy: -286.449 Base-Backbone interact. energy: -1.623 local terms energy: -284.660952 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -942.138684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.138684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.545636 (E_RNA) where: Base-Base interactions energy: -695.378 where: short stacking energy: -273.065 Base-Backbone interact. energy: -0.510 local terms energy: -256.657614 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 10.407 (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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -914.992455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.950254 (E_RNA) where: Base-Base interactions energy: -671.474 where: short stacking energy: -271.090 Base-Backbone interact. energy: -0.235 local terms energy: -253.241685 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1225.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.772006 (E_RNA) where: Base-Base interactions energy: -866.304 where: short stacking energy: -346.777 Base-Backbone interact. energy: 1.935 local terms energy: -362.403038 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -96.206 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1197.973374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.973374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.821370 (E_RNA) where: Base-Base interactions energy: -840.927 where: short stacking energy: -339.938 Base-Backbone interact. energy: 2.646 local terms energy: -363.539697 where: bonds (distance) C4'-P energy: -71.549 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -95.489 Dist. restrs. and SS energy: 3.848 (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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1207.890498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.890498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.828035 (E_RNA) where: Base-Base interactions energy: -869.253 where: short stacking energy: -347.264 Base-Backbone interact. energy: -0.550 local terms energy: -340.024950 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -101.719 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1196.239152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.239152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.733074 (E_RNA) where: Base-Base interactions energy: -860.439 where: short stacking energy: -352.001 Base-Backbone interact. energy: -0.457 local terms energy: -335.837158 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -99.041 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1116.700189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.700189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.488177 (E_RNA) where: Base-Base interactions energy: -799.739 where: short stacking energy: -325.720 Base-Backbone interact. energy: -1.875 local terms energy: -320.874461 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 5.788 (S_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: 23 Temperature: 1.150000 Total energy: -1156.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.098507 (E_RNA) where: Base-Base interactions energy: -823.115 where: short stacking energy: -316.786 Base-Backbone interact. energy: -1.187 local terms energy: -333.796525 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -93.556 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1039.518943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.518943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.870883 (E_RNA) where: Base-Base interactions energy: -751.146 where: short stacking energy: -296.767 Base-Backbone interact. energy: 0.555 local terms energy: -298.279850 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -84.125 Dist. restrs. and SS energy: 9.352 (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: 23 Temperature: 1.250000 Total energy: -982.611747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.611747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.250690 (E_RNA) where: Base-Base interactions energy: -715.564 where: short stacking energy: -279.467 Base-Backbone interact. energy: 0.060 local terms energy: -284.746797 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 17.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -971.221552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.221552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.785693 (E_RNA) where: Base-Base interactions energy: -727.835 where: short stacking energy: -291.790 Base-Backbone interact. energy: -1.211 local terms energy: -257.740393 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 15.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -907.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.008967 (E_RNA) where: Base-Base interactions energy: -643.380 where: short stacking energy: -225.271 Base-Backbone interact. energy: 1.324 local terms energy: -277.953572 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 12.798 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1246.033269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.033269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.131405 (E_RNA) where: Base-Base interactions energy: -888.125 where: short stacking energy: -368.411 Base-Backbone interact. energy: 3.314 local terms energy: -362.320704 where: bonds (distance) C4'-P energy: -66.494 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -79.792 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -103.743 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1168.964892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.964892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.409293 (E_RNA) where: Base-Base interactions energy: -831.006 where: short stacking energy: -330.371 Base-Backbone interact. energy: -1.679 local terms energy: -345.808861 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -73.397 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -89.863 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1203.956517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.956517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.410711 (E_RNA) where: Base-Base interactions energy: -853.388 where: short stacking energy: -364.669 Base-Backbone interact. energy: -0.451 local terms energy: -350.571392 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -98.035 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1165.826771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.826771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.415319 (E_RNA) where: Base-Base interactions energy: -836.551 where: short stacking energy: -323.394 Base-Backbone interact. energy: -0.946 local terms energy: -329.918539 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1158.702187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.702187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.166724 (E_RNA) where: Base-Base interactions energy: -838.002 where: short stacking energy: -331.535 Base-Backbone interact. energy: -1.221 local terms energy: -319.943675 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -88.939 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1095.887016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.782311 (E_RNA) where: Base-Base interactions energy: -780.151 where: short stacking energy: -310.289 Base-Backbone interact. energy: -2.387 local terms energy: -321.243945 where: bonds (distance) C4'-P energy: -65.002 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -91.939 Dist. restrs. and SS energy: 7.895 (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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1019.999780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.999780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.840470 (E_RNA) where: Base-Base interactions energy: -732.465 where: short stacking energy: -277.809 Base-Backbone interact. energy: -1.086 local terms energy: -304.289208 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 17.841 (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: 24 Temperature: 1.250000 Total energy: -982.334356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.334356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.552801 (E_RNA) where: Base-Base interactions energy: -695.951 where: short stacking energy: -282.869 Base-Backbone interact. energy: 1.348 local terms energy: -299.949944 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -86.440 Dist. restrs. and SS energy: 12.218 (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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -956.790909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.790909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.324173 (E_RNA) where: Base-Base interactions energy: -701.523 where: short stacking energy: -280.619 Base-Backbone interact. energy: 4.456 local terms energy: -275.257254 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 15.533 (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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -919.467218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.467218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.195853 (E_RNA) where: Base-Base interactions energy: -644.707 where: short stacking energy: -255.814 Base-Backbone interact. energy: 0.143 local terms energy: -282.631379 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -67.063 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1233.165089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.887255 (E_RNA) where: Base-Base interactions energy: -868.083 where: short stacking energy: -367.056 Base-Backbone interact. energy: 0.671 local terms energy: -367.474409 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -103.831 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1249.875003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.875003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.326953 (E_RNA) where: Base-Base interactions energy: -886.052 where: short stacking energy: -372.287 Base-Backbone interact. energy: -0.490 local terms energy: -363.784983 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -59.602 tors. eta vs tors. theta energy: -98.209 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1165.656909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.656909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.196018 (E_RNA) where: Base-Base interactions energy: -840.797 where: short stacking energy: -324.253 Base-Backbone interact. energy: 1.133 local terms energy: -328.532088 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -90.356 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1205.720012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.720012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.221766 (E_RNA) where: Base-Base interactions energy: -867.559 where: short stacking energy: -350.697 Base-Backbone interact. energy: -0.513 local terms energy: -340.150249 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -96.160 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1135.840243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.840243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.420345 (E_RNA) where: Base-Base interactions energy: -817.409 where: short stacking energy: -327.089 Base-Backbone interact. energy: -1.430 local terms energy: -319.580852 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1092.226065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.226065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.886606 (E_RNA) where: Base-Base interactions energy: -782.777 where: short stacking energy: -318.281 Base-Backbone interact. energy: 0.446 local terms energy: -315.555974 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -91.341 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1002.157550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.157550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.034328 (E_RNA) where: Base-Base interactions energy: -713.886 where: short stacking energy: -295.516 Base-Backbone interact. energy: -0.263 local terms energy: -305.885951 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: 17.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -976.559422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.559422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.826589 (E_RNA) where: Base-Base interactions energy: -703.746 where: short stacking energy: -273.559 Base-Backbone interact. energy: -1.508 local terms energy: -280.572267 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1018.877732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.877732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.318331 (E_RNA) where: Base-Base interactions energy: -732.563 where: short stacking energy: -282.695 Base-Backbone interact. energy: -0.243 local terms energy: -289.512387 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -83.979 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -897.120687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.120687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.369784 (E_RNA) where: Base-Base interactions energy: -623.437 where: short stacking energy: -239.058 Base-Backbone interact. energy: 0.388 local terms energy: -284.320746 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1278.315161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.315161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.698752 (E_RNA) where: Base-Base interactions energy: -905.658 where: short stacking energy: -380.219 Base-Backbone interact. energy: -0.548 local terms energy: -372.493586 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -60.061 tors. eta vs tors. theta energy: -103.611 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1215.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.309100 (E_RNA) where: Base-Base interactions energy: -865.261 where: short stacking energy: -358.773 Base-Backbone interact. energy: -0.679 local terms energy: -350.369088 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -74.749 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -94.384 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1224.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.202602 (E_RNA) where: Base-Base interactions energy: -860.657 where: short stacking energy: -333.806 Base-Backbone interact. energy: -0.457 local terms energy: -365.087760 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -78.200 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -104.406 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1132.145822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.145822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.414236 (E_RNA) where: Base-Base interactions energy: -827.668 where: short stacking energy: -308.197 Base-Backbone interact. energy: 1.683 local terms energy: -309.428709 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1140.881359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.881359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.166135 (E_RNA) where: Base-Base interactions energy: -802.017 where: short stacking energy: -322.402 Base-Backbone interact. energy: 0.633 local terms energy: -341.782130 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1094.757998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.834122 (E_RNA) where: Base-Base interactions energy: -778.854 where: short stacking energy: -315.212 Base-Backbone interact. energy: 2.505 local terms energy: -322.484855 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -88.001 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: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1038.488381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.488381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.120424 (E_RNA) where: Base-Base interactions energy: -729.467 where: short stacking energy: -299.335 Base-Backbone interact. energy: 4.762 local terms energy: -321.414565 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -74.295 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1000.865487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.865487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.907451 (E_RNA) where: Base-Base interactions energy: -716.777 where: short stacking energy: -283.128 Base-Backbone interact. energy: -0.772 local terms energy: -293.357729 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1026.004533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.004533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.491489 (E_RNA) where: Base-Base interactions energy: -748.616 where: short stacking energy: -299.373 Base-Backbone interact. energy: -0.080 local terms energy: -281.795513 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -914.377435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.377435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.642176 (E_RNA) where: Base-Base interactions energy: -676.619 where: short stacking energy: -242.546 Base-Backbone interact. energy: 0.681 local terms energy: -246.704286 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1266.976704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.976704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.529821 (E_RNA) where: Base-Base interactions energy: -890.277 where: short stacking energy: -376.687 Base-Backbone interact. energy: -0.516 local terms energy: -376.736338 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -82.871 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -106.810 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1251.625671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.625671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.388747 (E_RNA) where: Base-Base interactions energy: -886.378 where: short stacking energy: -364.752 Base-Backbone interact. energy: -1.552 local terms energy: -364.458558 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -80.627 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -101.603 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1203.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.652165 (E_RNA) where: Base-Base interactions energy: -860.938 where: short stacking energy: -359.768 Base-Backbone interact. energy: -1.023 local terms energy: -343.691617 where: bonds (distance) C4'-P energy: -65.407 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -102.826 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1168.040166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.040166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.789634 (E_RNA) where: Base-Base interactions energy: -834.601 where: short stacking energy: -348.251 Base-Backbone interact. energy: -1.542 local terms energy: -333.646980 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -95.031 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1112.559372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.559372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.745264 (E_RNA) where: Base-Base interactions energy: -777.323 where: short stacking energy: -308.349 Base-Backbone interact. energy: -0.077 local terms energy: -338.346059 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -76.300 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -85.442 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1090.130455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.130455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.298417 (E_RNA) where: Base-Base interactions energy: -774.006 where: short stacking energy: -313.479 Base-Backbone interact. energy: -0.319 local terms energy: -321.973010 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -74.456 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -87.637 Dist. restrs. and SS energy: 6.168 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1035.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.227070 (E_RNA) where: Base-Base interactions energy: -752.269 where: short stacking energy: -291.651 Base-Backbone interact. energy: -0.385 local terms energy: -287.573711 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: 4.972 (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: 27 Temperature: 1.250000 Total energy: -1031.566113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.566113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.477900 (E_RNA) where: Base-Base interactions energy: -758.563 where: short stacking energy: -300.230 Base-Backbone interact. energy: -0.319 local terms energy: -282.596455 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -62.814 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -937.364009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.364009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.778317 (E_RNA) where: Base-Base interactions energy: -666.645 where: short stacking energy: -270.379 Base-Backbone interact. energy: -0.557 local terms energy: -284.576254 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 14.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -937.987080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.987080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.253232 (E_RNA) where: Base-Base interactions energy: -689.400 where: short stacking energy: -263.179 Base-Backbone interact. energy: -0.871 local terms energy: -257.982987 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1259.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.392172 (E_RNA) where: Base-Base interactions energy: -874.784 where: short stacking energy: -361.398 Base-Backbone interact. energy: -0.857 local terms energy: -384.751348 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -80.384 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -108.280 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1258.972023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.972023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.228692 (E_RNA) where: Base-Base interactions energy: -885.796 where: short stacking energy: -375.850 Base-Backbone interact. energy: -0.644 local terms energy: -374.320211 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -109.014 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1172.851423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.851423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.747912 (E_RNA) where: Base-Base interactions energy: -849.620 where: short stacking energy: -348.868 Base-Backbone interact. energy: -0.305 local terms energy: -328.822669 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -101.597 Dist. restrs. and SS energy: 5.896 (S_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: 28 Temperature: 1.050000 Total energy: -1156.406423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.406423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.892269 (E_RNA) where: Base-Base interactions energy: -818.592 where: short stacking energy: -331.585 Base-Backbone interact. energy: -1.069 local terms energy: -339.230499 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -93.418 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1088.483777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.483777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.083185 (E_RNA) where: Base-Base interactions energy: -780.600 where: short stacking energy: -295.219 Base-Backbone interact. energy: -0.673 local terms energy: -311.810494 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1086.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.472594 (E_RNA) where: Base-Base interactions energy: -780.202 where: short stacking energy: -319.543 Base-Backbone interact. energy: -0.820 local terms energy: -310.449926 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -88.612 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1100.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.123950 (E_RNA) where: Base-Base interactions energy: -788.260 where: short stacking energy: -310.106 Base-Backbone interact. energy: -0.414 local terms energy: -317.450433 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1037.961962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.961962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.652687 (E_RNA) where: Base-Base interactions energy: -734.261 where: short stacking energy: -293.908 Base-Backbone interact. energy: -0.584 local terms energy: -313.808270 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -82.911 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -908.756097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.756097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.464663 (E_RNA) where: Base-Base interactions energy: -621.615 where: short stacking energy: -239.779 Base-Backbone interact. energy: 2.582 local terms energy: -304.431557 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: 14.709 (S_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: 28 Temperature: 1.350000 Total energy: -905.665802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.665802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.112401 (E_RNA) where: Base-Base interactions energy: -650.621 where: short stacking energy: -252.339 Base-Backbone interact. energy: 2.666 local terms energy: -268.157400 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 10.447 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1292.151243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.151243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.440240 (E_RNA) where: Base-Base interactions energy: -926.217 where: short stacking energy: -383.544 Base-Backbone interact. energy: -0.637 local terms energy: -367.585690 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -72.257 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -112.798 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1226.100490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.100490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.871782 (E_RNA) where: Base-Base interactions energy: -852.499 where: short stacking energy: -352.058 Base-Backbone interact. energy: -0.510 local terms energy: -373.863129 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -99.197 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1182.750294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.750294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.708246 (E_RNA) where: Base-Base interactions energy: -836.173 where: short stacking energy: -342.521 Base-Backbone interact. energy: -2.101 local terms energy: -347.434235 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -93.346 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1161.169350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.169350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.709288 (E_RNA) where: Base-Base interactions energy: -826.234 where: short stacking energy: -325.525 Base-Backbone interact. energy: -3.060 local terms energy: -336.415025 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -93.037 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1128.451830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.540198 (E_RNA) where: Base-Base interactions energy: -782.665 where: short stacking energy: -318.836 Base-Backbone interact. energy: -0.068 local terms energy: -347.806679 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -71.294 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -97.465 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1101.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.937793 (E_RNA) where: Base-Base interactions energy: -793.704 where: short stacking energy: -307.622 Base-Backbone interact. energy: -0.862 local terms energy: -312.371704 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1069.603679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.603679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.141107 (E_RNA) where: Base-Base interactions energy: -777.131 where: short stacking energy: -311.790 Base-Backbone interact. energy: 1.818 local terms energy: -298.828024 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -64.164 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1003.908286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.908286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.218192 (E_RNA) where: Base-Base interactions energy: -726.848 where: short stacking energy: -282.592 Base-Backbone interact. energy: 1.510 local terms energy: -281.881063 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -939.869152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.869152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.538522 (E_RNA) where: Base-Base interactions energy: -677.261 where: short stacking energy: -267.913 Base-Backbone interact. energy: -1.087 local terms energy: -277.190720 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -72.375 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: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -901.361913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.361913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.055126 (E_RNA) where: Base-Base interactions energy: -664.868 where: short stacking energy: -259.640 Base-Backbone interact. energy: -2.045 local terms energy: -245.141776 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1277.485840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.485840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.969811 (E_RNA) where: Base-Base interactions energy: -904.749 where: short stacking energy: -360.201 Base-Backbone interact. energy: -0.469 local terms energy: -375.752210 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -71.256 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -112.089 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1238.514326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.514326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.045646 (E_RNA) where: Base-Base interactions energy: -869.434 where: short stacking energy: -359.411 Base-Backbone interact. energy: -0.976 local terms energy: -368.636092 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -82.991 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -100.546 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1194.009408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.009408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.634534 (E_RNA) where: Base-Base interactions energy: -855.842 where: short stacking energy: -340.738 Base-Backbone interact. energy: -1.026 local terms energy: -338.765947 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1132.680080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.680080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.130413 (E_RNA) where: Base-Base interactions energy: -808.950 where: short stacking energy: -313.935 Base-Backbone interact. energy: -2.348 local terms energy: -325.832733 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1131.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.881073 (E_RNA) where: Base-Base interactions energy: -793.564 where: short stacking energy: -332.007 Base-Backbone interact. energy: -0.969 local terms energy: -339.348967 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -99.393 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: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1091.855910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.855910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.823115 (E_RNA) where: Base-Base interactions energy: -792.029 where: short stacking energy: -311.280 Base-Backbone interact. energy: 0.052 local terms energy: -301.846287 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -87.137 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1080.385010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.385010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.221795 (E_RNA) where: Base-Base interactions energy: -777.623 where: short stacking energy: -312.971 Base-Backbone interact. energy: 1.338 local terms energy: -308.936793 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -94.927 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1020.405372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.405372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.657830 (E_RNA) where: Base-Base interactions energy: -728.506 where: short stacking energy: -279.172 Base-Backbone interact. energy: -1.779 local terms energy: -297.373202 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -917.314491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.314491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.582706 (E_RNA) where: Base-Base interactions energy: -650.660 where: short stacking energy: -252.771 Base-Backbone interact. energy: -0.767 local terms energy: -275.155507 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 9.268 (S_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: 30 Temperature: 1.350000 Total energy: -894.555369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.555369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.045020 (E_RNA) where: Base-Base interactions energy: -651.533 where: short stacking energy: -244.774 Base-Backbone interact. energy: -0.472 local terms energy: -253.040090 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 10.490 (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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1273.975296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.975296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.835619 (E_RNA) where: Base-Base interactions energy: -914.065 where: short stacking energy: -386.674 Base-Backbone interact. energy: -1.789 local terms energy: -361.981954 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -79.461 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -114.095 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1249.999158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.999158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.967548 (E_RNA) where: Base-Base interactions energy: -877.643 where: short stacking energy: -375.791 Base-Backbone interact. energy: 0.080 local terms energy: -373.404602 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -109.286 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1186.886666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.886666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.450033 (E_RNA) where: Base-Base interactions energy: -827.728 where: short stacking energy: -338.552 Base-Backbone interact. energy: -1.104 local terms energy: -362.617995 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: 4.563 (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: 31 Temperature: 1.050000 Total energy: -1150.055341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.055341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.116113 (E_RNA) where: Base-Base interactions energy: -801.981 where: short stacking energy: -322.515 Base-Backbone interact. energy: -2.198 local terms energy: -348.937139 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -92.220 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1098.082304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.082304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.005224 (E_RNA) where: Base-Base interactions energy: -789.069 where: short stacking energy: -307.798 Base-Backbone interact. energy: -0.939 local terms energy: -311.997184 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -97.887 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1089.468788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.468788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.975714 (E_RNA) where: Base-Base interactions energy: -798.086 where: short stacking energy: -316.408 Base-Backbone interact. energy: -1.333 local terms energy: -301.556201 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -88.345 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1076.760508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.434428 (E_RNA) where: Base-Base interactions energy: -771.677 where: short stacking energy: -311.958 Base-Backbone interact. energy: -0.748 local terms energy: -305.009470 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -88.114 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1018.230351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.230351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.164106 (E_RNA) where: Base-Base interactions energy: -721.955 where: short stacking energy: -291.652 Base-Backbone interact. energy: -0.072 local terms energy: -309.137891 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -82.018 Dist. restrs. and SS energy: 12.934 (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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -893.843995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.843995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.608578 (E_RNA) where: Base-Base interactions energy: -648.810 where: short stacking energy: -273.032 Base-Backbone interact. energy: 0.179 local terms energy: -262.977452 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 17.765 (S_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: 31 Temperature: 1.350000 Total energy: -877.711121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.711121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.081055 (E_RNA) where: Base-Base interactions energy: -635.588 where: short stacking energy: -244.880 Base-Backbone interact. energy: -0.783 local terms energy: -255.709343 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 14.370 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1271.592916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.592916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.197546 (E_RNA) where: Base-Base interactions energy: -894.758 where: short stacking energy: -359.072 Base-Backbone interact. energy: -0.243 local terms energy: -380.196767 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -78.680 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -108.073 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1251.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.626662 (E_RNA) where: Base-Base interactions energy: -888.412 where: short stacking energy: -361.438 Base-Backbone interact. energy: -0.047 local terms energy: -367.781374 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -103.214 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1156.101583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.101583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.301976 (E_RNA) where: Base-Base interactions energy: -809.168 where: short stacking energy: -334.526 Base-Backbone interact. energy: -1.427 local terms energy: -348.706310 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -94.691 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1171.663083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.663083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.889553 (E_RNA) where: Base-Base interactions energy: -827.005 where: short stacking energy: -338.811 Base-Backbone interact. energy: -3.347 local terms energy: -345.537454 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -93.669 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1097.393119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.393119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.748153 (E_RNA) where: Base-Base interactions energy: -767.407 where: short stacking energy: -304.277 Base-Backbone interact. energy: 0.592 local terms energy: -337.933396 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -74.402 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -91.045 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1093.139972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.139972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.280391 (E_RNA) where: Base-Base interactions energy: -790.590 where: short stacking energy: -314.282 Base-Backbone interact. energy: -0.348 local terms energy: -315.341770 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: 13.140 (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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1064.258080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.258080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.588412 (E_RNA) where: Base-Base interactions energy: -767.297 where: short stacking energy: -294.744 Base-Backbone interact. energy: -0.350 local terms energy: -300.942106 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: 4.330 (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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1013.490100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.490100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.293501 (E_RNA) where: Base-Base interactions energy: -727.484 where: short stacking energy: -286.886 Base-Backbone interact. energy: -0.591 local terms energy: -296.218612 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: 10.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -939.657762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.657762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.339850 (E_RNA) where: Base-Base interactions energy: -671.557 where: short stacking energy: -272.846 Base-Backbone interact. energy: -0.530 local terms energy: -277.252127 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -888.184791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.184791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.472441 (E_RNA) where: Base-Base interactions energy: -648.024 where: short stacking energy: -243.553 Base-Backbone interact. energy: 1.260 local terms energy: -251.707834 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1287.010875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.010875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.636938 (E_RNA) where: Base-Base interactions energy: -903.935 where: short stacking energy: -379.329 Base-Backbone interact. energy: -0.524 local terms energy: -385.178278 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -82.343 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -113.889 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1237.663654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.663654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.273995 (E_RNA) where: Base-Base interactions energy: -873.718 where: short stacking energy: -365.167 Base-Backbone interact. energy: -0.206 local terms energy: -364.350118 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -74.495 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -111.465 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1178.465868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.840616 (E_RNA) where: Base-Base interactions energy: -846.996 where: short stacking energy: -342.738 Base-Backbone interact. energy: 1.720 local terms energy: -334.564646 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -96.343 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1140.625271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.625271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.547782 (E_RNA) where: Base-Base interactions energy: -814.077 where: short stacking energy: -318.274 Base-Backbone interact. energy: -1.010 local terms energy: -331.460902 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -92.583 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1092.524967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.524967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.919429 (E_RNA) where: Base-Base interactions energy: -772.824 where: short stacking energy: -309.729 Base-Backbone interact. energy: -0.971 local terms energy: -324.124652 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -77.118 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -84.245 Dist. restrs. and SS energy: 5.394 (S_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: 33 Temperature: 1.150000 Total energy: -1087.469201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.469201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.832596 (E_RNA) where: Base-Base interactions energy: -774.453 where: short stacking energy: -296.478 Base-Backbone interact. energy: -0.559 local terms energy: -314.820899 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1081.330950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.352230 (E_RNA) where: Base-Base interactions energy: -772.768 where: short stacking energy: -295.071 Base-Backbone interact. energy: -0.592 local terms energy: -314.992571 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -956.491251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.491251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.328957 (E_RNA) where: Base-Base interactions energy: -703.961 where: short stacking energy: -281.873 Base-Backbone interact. energy: -1.000 local terms energy: -274.368084 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -79.600 Dist. restrs. and SS energy: 22.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -975.479809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.479809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.205691 (E_RNA) where: Base-Base interactions energy: -717.145 where: short stacking energy: -268.462 Base-Backbone interact. energy: -0.588 local terms energy: -268.472691 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -890.001443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.001443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.097262 (E_RNA) where: Base-Base interactions energy: -617.388 where: short stacking energy: -249.790 Base-Backbone interact. energy: -1.107 local terms energy: -282.602109 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1296.096273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.096273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.592712 (E_RNA) where: Base-Base interactions energy: -913.548 where: short stacking energy: -388.658 Base-Backbone interact. energy: -1.859 local terms energy: -383.186003 where: bonds (distance) C4'-P energy: -68.565 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -77.020 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -115.466 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1235.059917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.059917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.460431 (E_RNA) where: Base-Base interactions energy: -878.089 where: short stacking energy: -355.952 Base-Backbone interact. energy: -2.283 local terms energy: -355.088929 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -97.622 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1175.311478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.311478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.022697 (E_RNA) where: Base-Base interactions energy: -829.017 where: short stacking energy: -327.609 Base-Backbone interact. energy: -1.041 local terms energy: -348.964823 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -95.576 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1156.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.410870 (E_RNA) where: Base-Base interactions energy: -819.050 where: short stacking energy: -337.482 Base-Backbone interact. energy: -1.393 local terms energy: -346.968473 where: bonds (distance) C4'-P energy: -72.081 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -96.295 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1136.697939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.697939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.261908 (E_RNA) where: Base-Base interactions energy: -798.352 where: short stacking energy: -323.269 Base-Backbone interact. energy: -1.778 local terms energy: -338.131602 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -91.833 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1075.546281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.546281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.982576 (E_RNA) where: Base-Base interactions energy: -773.728 where: short stacking energy: -304.902 Base-Backbone interact. energy: 1.026 local terms energy: -312.280498 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -50.260 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1026.396783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.396783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.544607 (E_RNA) where: Base-Base interactions energy: -743.661 where: short stacking energy: -295.477 Base-Backbone interact. energy: -0.651 local terms energy: -288.232662 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -91.357 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -970.347420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.999953 (E_RNA) where: Base-Base interactions energy: -701.295 where: short stacking energy: -297.838 Base-Backbone interact. energy: 1.433 local terms energy: -284.621970 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 13.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -930.703660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.703660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.027820 (E_RNA) where: Base-Base interactions energy: -675.354 where: short stacking energy: -248.586 Base-Backbone interact. energy: -0.803 local terms energy: -265.871092 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -69.100 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -873.394921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.394921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.776894 (E_RNA) where: Base-Base interactions energy: -609.359 where: short stacking energy: -234.381 Base-Backbone interact. energy: 0.635 local terms energy: -273.052938 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1304.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.615913 (E_RNA) where: Base-Base interactions energy: -910.561 where: short stacking energy: -386.630 Base-Backbone interact. energy: 0.219 local terms energy: -396.274087 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1256.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.938638 (E_RNA) where: Base-Base interactions energy: -876.393 where: short stacking energy: -366.393 Base-Backbone interact. energy: -0.815 local terms energy: -379.731161 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -110.837 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1173.263048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.263048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.248260 (E_RNA) where: Base-Base interactions energy: -829.851 where: short stacking energy: -334.219 Base-Backbone interact. energy: -0.090 local terms energy: -344.307906 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -89.075 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1153.832309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.832309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.643174 (E_RNA) where: Base-Base interactions energy: -814.746 where: short stacking energy: -338.478 Base-Backbone interact. energy: 1.354 local terms energy: -345.251468 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -97.163 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1131.740707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.740707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.302438 (E_RNA) where: Base-Base interactions energy: -805.418 where: short stacking energy: -321.720 Base-Backbone interact. energy: -0.200 local terms energy: -327.684670 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -92.007 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1055.788367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.788367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.956241 (E_RNA) where: Base-Base interactions energy: -768.004 where: short stacking energy: -306.394 Base-Backbone interact. energy: 0.074 local terms energy: -293.752070 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -82.069 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1009.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.998201 (E_RNA) where: Base-Base interactions energy: -745.873 where: short stacking energy: -281.979 Base-Backbone interact. energy: -0.779 local terms energy: -279.346945 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: 16.668 (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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -973.351518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.351518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.151202 (E_RNA) where: Base-Base interactions energy: -687.137 where: short stacking energy: -272.971 Base-Backbone interact. energy: -0.725 local terms energy: -295.289065 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -896.924746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.924746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.289732 (E_RNA) where: Base-Base interactions energy: -645.099 where: short stacking energy: -263.785 Base-Backbone interact. energy: 1.232 local terms energy: -267.422594 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -925.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.412329 (E_RNA) where: Base-Base interactions energy: -659.634 where: short stacking energy: -257.495 Base-Backbone interact. energy: 1.027 local terms energy: -275.805128 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -65.382 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1295.215570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.769549 (E_RNA) where: Base-Base interactions energy: -914.715 where: short stacking energy: -392.246 Base-Backbone interact. energy: -0.203 local terms energy: -382.850993 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -72.603 flat angles C4'-P-C4' energy: -82.343 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -113.249 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1277.221014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.221014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.858479 (E_RNA) where: Base-Base interactions energy: -885.341 where: short stacking energy: -377.098 Base-Backbone interact. energy: -0.314 local terms energy: -392.203514 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -61.589 tors. eta vs tors. theta energy: -113.884 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1182.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.344695 (E_RNA) where: Base-Base interactions energy: -829.510 where: short stacking energy: -329.364 Base-Backbone interact. energy: 0.111 local terms energy: -353.945854 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -96.929 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1157.535794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.535794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.193342 (E_RNA) where: Base-Base interactions energy: -806.288 where: short stacking energy: -333.005 Base-Backbone interact. energy: -0.931 local terms energy: -352.974487 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -99.689 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1117.220331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.220331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.827074 (E_RNA) where: Base-Base interactions energy: -799.310 where: short stacking energy: -316.109 Base-Backbone interact. energy: 1.547 local terms energy: -322.064169 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1069.376985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.376985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.000660 (E_RNA) where: Base-Base interactions energy: -752.655 where: short stacking energy: -298.529 Base-Backbone interact. energy: 0.191 local terms energy: -320.537104 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -91.314 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1042.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.363751 (E_RNA) where: Base-Base interactions energy: -748.640 where: short stacking energy: -308.368 Base-Backbone interact. energy: -0.069 local terms energy: -298.654860 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -70.117 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -84.270 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -983.993133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.993133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.550868 (E_RNA) where: Base-Base interactions energy: -726.525 where: short stacking energy: -273.570 Base-Backbone interact. energy: 2.102 local terms energy: -268.127490 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -912.917862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.917862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.997363 (E_RNA) where: Base-Base interactions energy: -661.215 where: short stacking energy: -252.291 Base-Backbone interact. energy: -0.570 local terms energy: -265.211824 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -911.068039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.947689 (E_RNA) where: Base-Base interactions energy: -659.729 where: short stacking energy: -256.029 Base-Backbone interact. energy: -1.810 local terms energy: -263.408596 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -72.200 Dist. restrs. and SS energy: 13.880 (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: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1289.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.015437 (E_RNA) where: Base-Base interactions energy: -911.878 where: short stacking energy: -383.016 Base-Backbone interact. energy: -0.072 local terms energy: -381.064985 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -119.210 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1275.837331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.837331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.707621 (E_RNA) where: Base-Base interactions energy: -888.414 where: short stacking energy: -374.105 Base-Backbone interact. energy: -0.096 local terms energy: -388.197768 where: bonds (distance) C4'-P energy: -69.647 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -116.290 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1198.148081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.148081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.248116 (E_RNA) where: Base-Base interactions energy: -840.873 where: short stacking energy: -339.874 Base-Backbone interact. energy: -0.926 local terms energy: -359.449369 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -99.646 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1138.594341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.594341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.337759 (E_RNA) where: Base-Base interactions energy: -807.381 where: short stacking energy: -321.941 Base-Backbone interact. energy: -0.140 local terms energy: -334.816863 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -97.206 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1134.587731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.587731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.147718 (E_RNA) where: Base-Base interactions energy: -794.464 where: short stacking energy: -323.709 Base-Backbone interact. energy: -0.599 local terms energy: -344.084975 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -75.132 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -91.776 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1091.125185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.125185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.915305 (E_RNA) where: Base-Base interactions energy: -791.324 where: short stacking energy: -297.823 Base-Backbone interact. energy: -0.610 local terms energy: -304.981221 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -87.878 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1073.267885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.267885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.712586 (E_RNA) where: Base-Base interactions energy: -775.498 where: short stacking energy: -329.146 Base-Backbone interact. energy: -2.154 local terms energy: -304.059808 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -93.253 Dist. restrs. and SS energy: 8.445 (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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -998.018198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.018198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.686401 (E_RNA) where: Base-Base interactions energy: -741.150 where: short stacking energy: -274.908 Base-Backbone interact. energy: -0.163 local terms energy: -261.374099 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -923.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.256381 (E_RNA) where: Base-Base interactions energy: -650.541 where: short stacking energy: -250.309 Base-Backbone interact. energy: -0.239 local terms energy: -289.476077 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -71.889 Dist. restrs. and SS energy: 16.407 (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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -885.321928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.321928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.826590 (E_RNA) where: Base-Base interactions energy: -633.277 where: short stacking energy: -226.860 Base-Backbone interact. energy: -2.251 local terms energy: -258.298011 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1275.397357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.397357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.452116 (E_RNA) where: Base-Base interactions energy: -889.295 where: short stacking energy: -378.938 Base-Backbone interact. energy: -1.214 local terms energy: -385.943047 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -82.685 flat angles P-C4'-P energy: -63.259 tors. eta vs tors. theta energy: -108.475 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1283.938917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.938917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.879637 (E_RNA) where: Base-Base interactions energy: -899.174 where: short stacking energy: -373.726 Base-Backbone interact. energy: -0.101 local terms energy: -387.604657 where: bonds (distance) C4'-P energy: -64.167 bonds (distance) P-C4' energy: -76.053 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -52.128 tors. eta vs tors. theta energy: -119.146 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1209.451647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.451647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.529714 (E_RNA) where: Base-Base interactions energy: -853.504 where: short stacking energy: -333.542 Base-Backbone interact. energy: 6.427 local terms energy: -366.453108 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -56.448 tors. eta vs tors. theta energy: -99.774 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: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1150.175498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.175498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.428578 (E_RNA) where: Base-Base interactions energy: -821.987 where: short stacking energy: -321.029 Base-Backbone interact. energy: -0.936 local terms energy: -331.505778 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1148.922239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.922239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.738201 (E_RNA) where: Base-Base interactions energy: -806.791 where: short stacking energy: -321.569 Base-Backbone interact. energy: -0.464 local terms energy: -343.483027 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -74.922 flat angles C4'-P-C4' energy: -77.845 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -93.639 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1090.838397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.838397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.503666 (E_RNA) where: Base-Base interactions energy: -779.660 where: short stacking energy: -311.674 Base-Backbone interact. energy: -0.851 local terms energy: -311.992480 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1042.000654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.000654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.698437 (E_RNA) where: Base-Base interactions energy: -744.250 where: short stacking energy: -297.097 Base-Backbone interact. energy: -1.489 local terms energy: -311.959701 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1006.553143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.553143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.002854 (E_RNA) where: Base-Base interactions energy: -733.444 where: short stacking energy: -293.709 Base-Backbone interact. energy: 0.531 local terms energy: -284.089668 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -77.305 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -930.470429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.470429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.828096 (E_RNA) where: Base-Base interactions energy: -668.530 where: short stacking energy: -244.926 Base-Backbone interact. energy: -1.964 local terms energy: -276.334000 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: 16.358 (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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -899.738481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.738481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.616409 (E_RNA) where: Base-Base interactions energy: -625.248 where: short stacking energy: -259.864 Base-Backbone interact. energy: -0.082 local terms energy: -289.286297 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -73.534 Dist. restrs. and SS energy: 14.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1287.390711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.907466 (E_RNA) where: Base-Base interactions energy: -891.552 where: short stacking energy: -381.943 Base-Backbone interact. energy: -0.931 local terms energy: -395.424430 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -73.884 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -115.458 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1267.992460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.992460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.739844 (E_RNA) where: Base-Base interactions energy: -882.777 where: short stacking energy: -362.023 Base-Backbone interact. energy: -0.562 local terms energy: -385.401480 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -57.298 tors. eta vs tors. theta energy: -117.050 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1222.213772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.213772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.041772 (E_RNA) where: Base-Base interactions energy: -874.538 where: short stacking energy: -354.890 Base-Backbone interact. energy: 0.889 local terms energy: -352.391833 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -104.636 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1156.622437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.622437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.324969 (E_RNA) where: Base-Base interactions energy: -824.428 where: short stacking energy: -341.159 Base-Backbone interact. energy: -0.978 local terms energy: -335.919133 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -98.013 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1124.436460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.436460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.510548 (E_RNA) where: Base-Base interactions energy: -788.950 where: short stacking energy: -292.419 Base-Backbone interact. energy: 1.177 local terms energy: -339.737022 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1104.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.936298 (E_RNA) where: Base-Base interactions energy: -791.874 where: short stacking energy: -304.318 Base-Backbone interact. energy: 1.906 local terms energy: -318.989683 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -88.711 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1053.617033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.617033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.305659 (E_RNA) where: Base-Base interactions energy: -781.730 where: short stacking energy: -292.869 Base-Backbone interact. energy: -1.131 local terms energy: -282.443874 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -985.779641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.779641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.598235 (E_RNA) where: Base-Base interactions energy: -707.000 where: short stacking energy: -278.788 Base-Backbone interact. energy: -1.476 local terms energy: -287.122008 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -900.963894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.963894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.353784 (E_RNA) where: Base-Base interactions energy: -633.778 where: short stacking energy: -236.891 Base-Backbone interact. energy: 1.091 local terms energy: -277.667424 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -869.552695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.552695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.340111 (E_RNA) where: Base-Base interactions energy: -615.869 where: short stacking energy: -222.763 Base-Backbone interact. energy: -1.972 local terms energy: -267.499489 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: 15.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1286.522455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.534698 (E_RNA) where: Base-Base interactions energy: -911.249 where: short stacking energy: -376.004 Base-Backbone interact. energy: -0.469 local terms energy: -375.816927 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -79.399 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -111.722 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1252.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.687090 (E_RNA) where: Base-Base interactions energy: -884.103 where: short stacking energy: -352.333 Base-Backbone interact. energy: -0.134 local terms energy: -368.449991 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -102.932 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1217.116850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.116850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.069241 (E_RNA) where: Base-Base interactions energy: -876.479 where: short stacking energy: -364.994 Base-Backbone interact. energy: -0.579 local terms energy: -341.011185 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -101.249 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1154.195475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.195475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.764743 (E_RNA) where: Base-Base interactions energy: -830.792 where: short stacking energy: -341.760 Base-Backbone interact. energy: -0.401 local terms energy: -326.572516 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -92.899 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1137.879145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.879145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.026045 (E_RNA) where: Base-Base interactions energy: -806.213 where: short stacking energy: -324.895 Base-Backbone interact. energy: 0.690 local terms energy: -335.502402 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -77.017 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -96.593 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1103.776168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.776168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.060205 (E_RNA) where: Base-Base interactions energy: -793.486 where: short stacking energy: -329.750 Base-Backbone interact. energy: -0.918 local terms energy: -314.656163 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -85.049 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1048.198710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.994277 (E_RNA) where: Base-Base interactions energy: -771.597 where: short stacking energy: -289.661 Base-Backbone interact. energy: -0.581 local terms energy: -283.816488 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -979.546944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.546944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.755399 (E_RNA) where: Base-Base interactions energy: -739.924 where: short stacking energy: -285.315 Base-Backbone interact. energy: -1.268 local terms energy: -244.564227 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 6.208 (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: 40 Temperature: 1.300000 Total energy: -917.797154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.797154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.953961 (E_RNA) where: Base-Base interactions energy: -661.233 where: short stacking energy: -260.834 Base-Backbone interact. energy: -0.304 local terms energy: -278.417054 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: 22.157 (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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -870.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.006364 (E_RNA) where: Base-Base interactions energy: -609.866 where: short stacking energy: -236.290 Base-Backbone interact. energy: -3.070 local terms energy: -274.070702 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1302.707936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.707936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.380287 (E_RNA) where: Base-Base interactions energy: -919.538 where: short stacking energy: -395.575 Base-Backbone interact. energy: -0.139 local terms energy: -383.703173 where: bonds (distance) C4'-P energy: -69.638 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -115.081 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1245.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.214823 (E_RNA) where: Base-Base interactions energy: -875.885 where: short stacking energy: -356.076 Base-Backbone interact. energy: -1.800 local terms energy: -369.530120 where: bonds (distance) C4'-P energy: -67.278 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -77.741 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -102.284 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1210.699650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.699650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.891800 (E_RNA) where: Base-Base interactions energy: -858.879 where: short stacking energy: -354.039 Base-Backbone interact. energy: -0.846 local terms energy: -352.166827 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -100.764 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1166.868792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.868792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.137528 (E_RNA) where: Base-Base interactions energy: -816.387 where: short stacking energy: -316.442 Base-Backbone interact. energy: -1.362 local terms energy: -353.388856 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -90.468 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1175.795814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.695261 (E_RNA) where: Base-Base interactions energy: -834.300 where: short stacking energy: -348.450 Base-Backbone interact. energy: -1.160 local terms energy: -345.235108 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -100.187 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1101.322941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.687511 (E_RNA) where: Base-Base interactions energy: -774.513 where: short stacking energy: -294.083 Base-Backbone interact. energy: 0.579 local terms energy: -330.753687 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -93.757 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1059.588555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.588555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.787977 (E_RNA) where: Base-Base interactions energy: -762.894 where: short stacking energy: -297.105 Base-Backbone interact. energy: 0.318 local terms energy: -303.212060 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 6.199 (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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -995.113964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.113964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.890491 (E_RNA) where: Base-Base interactions energy: -723.103 where: short stacking energy: -278.242 Base-Backbone interact. energy: -1.221 local terms energy: -278.567061 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -74.961 Dist. restrs. and SS energy: 7.777 (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: 41 Temperature: 1.300000 Total energy: -930.213752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.213752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.905039 (E_RNA) where: Base-Base interactions energy: -656.933 where: short stacking energy: -272.486 Base-Backbone interact. energy: 0.314 local terms energy: -280.286439 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 6.691 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -882.788840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.788840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.948275 (E_RNA) where: Base-Base interactions energy: -632.267 where: short stacking energy: -246.289 Base-Backbone interact. energy: 2.418 local terms energy: -269.099304 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: 16.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1292.035666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.035666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.271317 (E_RNA) where: Base-Base interactions energy: -910.098 where: short stacking energy: -384.643 Base-Backbone interact. energy: -1.425 local terms energy: -380.748664 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -114.501 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1261.819670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.983848 (E_RNA) where: Base-Base interactions energy: -881.983 where: short stacking energy: -360.133 Base-Backbone interact. energy: 0.193 local terms energy: -381.194386 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -71.062 flat angles C4'-P-C4' energy: -79.260 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -109.369 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1223.504482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.504482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.462610 (E_RNA) where: Base-Base interactions energy: -872.007 where: short stacking energy: -357.346 Base-Backbone interact. energy: -0.305 local terms energy: -352.151244 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -100.727 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1200.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.340719 (E_RNA) where: Base-Base interactions energy: -848.200 where: short stacking energy: -325.971 Base-Backbone interact. energy: 0.483 local terms energy: -359.624287 where: bonds (distance) C4'-P energy: -69.918 bonds (distance) P-C4' energy: -66.199 flat angles C4'-P-C4' energy: -73.082 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -100.879 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1126.857200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.857200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.044092 (E_RNA) where: Base-Base interactions energy: -813.743 where: short stacking energy: -320.955 Base-Backbone interact. energy: -0.385 local terms energy: -314.916114 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -95.728 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1154.615746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.615746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.154228 (E_RNA) where: Base-Base interactions energy: -848.592 where: short stacking energy: -353.815 Base-Backbone interact. energy: 0.079 local terms energy: -312.641545 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -68.939 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -103.351 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1016.727855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.727855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.488867 (E_RNA) where: Base-Base interactions energy: -741.140 where: short stacking energy: -294.297 Base-Backbone interact. energy: -2.155 local terms energy: -280.193198 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -999.959527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.959527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.085123 (E_RNA) where: Base-Base interactions energy: -725.061 where: short stacking energy: -303.904 Base-Backbone interact. energy: -1.020 local terms energy: -282.003754 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -930.193191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.786093 (E_RNA) where: Base-Base interactions energy: -649.106 where: short stacking energy: -254.237 Base-Backbone interact. energy: 0.038 local terms energy: -294.293244 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -884.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.094219 (E_RNA) where: Base-Base interactions energy: -659.589 where: short stacking energy: -262.007 Base-Backbone interact. energy: 1.364 local terms energy: -239.869336 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -62.605 Dist. restrs. and SS energy: 13.517 (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: 43 Temperature: 0.900000 Total energy: -1312.314984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.314984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.906169 (E_RNA) where: Base-Base interactions energy: -926.688 where: short stacking energy: -396.331 Base-Backbone interact. energy: -0.332 local terms energy: -385.886291 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -76.968 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -119.042 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1270.191106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.191106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.067559 (E_RNA) where: Base-Base interactions energy: -910.742 where: short stacking energy: -368.965 Base-Backbone interact. energy: -0.184 local terms energy: -361.141562 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -109.300 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1212.035984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.035984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.808042 (E_RNA) where: Base-Base interactions energy: -857.671 where: short stacking energy: -361.811 Base-Backbone interact. energy: -0.301 local terms energy: -354.836605 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -105.729 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1172.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.154409 (E_RNA) where: Base-Base interactions energy: -829.196 where: short stacking energy: -318.364 Base-Backbone interact. energy: -0.223 local terms energy: -348.734947 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -95.752 Dist. restrs. and SS energy: 5.229 (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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1142.801195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.801195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.563516 (E_RNA) where: Base-Base interactions energy: -829.474 where: short stacking energy: -334.817 Base-Backbone interact. energy: -1.604 local terms energy: -316.485554 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -98.468 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1153.072401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.072401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.461230 (E_RNA) where: Base-Base interactions energy: -838.297 where: short stacking energy: -329.770 Base-Backbone interact. energy: -0.815 local terms energy: -318.349673 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1041.417779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.417779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.270441 (E_RNA) where: Base-Base interactions energy: -743.691 where: short stacking energy: -294.438 Base-Backbone interact. energy: -0.522 local terms energy: -307.057285 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: 9.853 (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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1011.749539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.749539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.111092 (E_RNA) where: Base-Base interactions energy: -730.612 where: short stacking energy: -285.492 Base-Backbone interact. energy: 0.370 local terms energy: -286.868940 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -82.892 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -919.418334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.304327 (E_RNA) where: Base-Base interactions energy: -671.038 where: short stacking energy: -249.509 Base-Backbone interact. energy: -1.661 local terms energy: -260.605460 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -858.000433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.000433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.375737 (E_RNA) where: Base-Base interactions energy: -610.231 where: short stacking energy: -239.202 Base-Backbone interact. energy: 1.845 local terms energy: -262.990357 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1294.809054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.809054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.158778 (E_RNA) where: Base-Base interactions energy: -904.866 where: short stacking energy: -382.601 Base-Backbone interact. energy: -0.093 local terms energy: -391.200569 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -121.599 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1254.705082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.705082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.979852 (E_RNA) where: Base-Base interactions energy: -886.283 where: short stacking energy: -365.844 Base-Backbone interact. energy: -0.777 local terms energy: -369.919535 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -101.683 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1201.453135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.453135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.798078 (E_RNA) where: Base-Base interactions energy: -848.356 where: short stacking energy: -343.400 Base-Backbone interact. energy: -0.982 local terms energy: -355.459617 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -101.964 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1170.562704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.562704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.133182 (E_RNA) where: Base-Base interactions energy: -839.458 where: short stacking energy: -337.151 Base-Backbone interact. energy: 2.076 local terms energy: -337.751220 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -79.010 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -93.795 Dist. restrs. and SS energy: 4.570 (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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1136.047387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.047387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.221500 (E_RNA) where: Base-Base interactions energy: -835.027 where: short stacking energy: -331.793 Base-Backbone interact. energy: 0.292 local terms energy: -305.486137 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -91.948 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1126.482136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.482136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.340262 (E_RNA) where: Base-Base interactions energy: -835.455 where: short stacking energy: -327.750 Base-Backbone interact. energy: -1.015 local terms energy: -295.870412 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -94.821 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1078.639027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.639027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.352446 (E_RNA) where: Base-Base interactions energy: -783.764 where: short stacking energy: -300.892 Base-Backbone interact. energy: -0.112 local terms energy: -298.476383 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -69.828 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -90.736 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -992.200057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.200057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.875324 (E_RNA) where: Base-Base interactions energy: -719.601 where: short stacking energy: -279.785 Base-Backbone interact. energy: 0.767 local terms energy: -280.041037 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 6.675 (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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1011.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.627858 (E_RNA) where: Base-Base interactions energy: -703.902 where: short stacking energy: -264.984 Base-Backbone interact. energy: -0.994 local terms energy: -314.732128 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -72.876 Dist. restrs. and SS energy: 8.359 (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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -885.832691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.577243 (E_RNA) where: Base-Base interactions energy: -637.946 where: short stacking energy: -219.690 Base-Backbone interact. energy: 1.691 local terms energy: -266.322043 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 16.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1276.373195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.373195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.860032 (E_RNA) where: Base-Base interactions energy: -901.721 where: short stacking energy: -372.484 Base-Backbone interact. energy: 2.627 local terms energy: -377.765613 where: bonds (distance) C4'-P energy: -63.473 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -76.887 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -112.917 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1232.224706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.224706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.577719 (E_RNA) where: Base-Base interactions energy: -886.540 where: short stacking energy: -357.703 Base-Backbone interact. energy: -0.478 local terms energy: -347.559903 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -102.505 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1241.134914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.134914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.579975 (E_RNA) where: Base-Base interactions energy: -880.894 where: short stacking energy: -364.905 Base-Backbone interact. energy: -2.776 local terms energy: -360.910143 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -108.116 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1146.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.905878 (E_RNA) where: Base-Base interactions energy: -808.002 where: short stacking energy: -321.867 Base-Backbone interact. energy: -1.189 local terms energy: -338.714410 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -84.580 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1154.285783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.285783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.467664 (E_RNA) where: Base-Base interactions energy: -820.324 where: short stacking energy: -331.939 Base-Backbone interact. energy: -0.893 local terms energy: -335.250521 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -92.854 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1115.811318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.811318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.288533 (E_RNA) where: Base-Base interactions energy: -800.786 where: short stacking energy: -327.663 Base-Backbone interact. energy: -0.774 local terms energy: -317.728537 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -94.819 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1074.764043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.764043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.589463 (E_RNA) where: Base-Base interactions energy: -779.018 where: short stacking energy: -287.039 Base-Backbone interact. energy: -0.921 local terms energy: -298.650069 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: 3.825 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -989.878528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.878528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.106822 (E_RNA) where: Base-Base interactions energy: -714.754 where: short stacking energy: -265.062 Base-Backbone interact. energy: -0.859 local terms energy: -279.494674 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -957.539787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.539787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.987755 (E_RNA) where: Base-Base interactions energy: -699.052 where: short stacking energy: -266.040 Base-Backbone interact. energy: -0.381 local terms energy: -263.554817 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -889.822124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.822124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.705796 (E_RNA) where: Base-Base interactions energy: -651.105 where: short stacking energy: -253.619 Base-Backbone interact. energy: 8.020 local terms energy: -260.621121 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1278.676211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.676211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.508721 (E_RNA) where: Base-Base interactions energy: -908.853 where: short stacking energy: -367.735 Base-Backbone interact. energy: -0.804 local terms energy: -369.851632 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -63.209 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -109.152 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1258.618504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.618504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.411428 (E_RNA) where: Base-Base interactions energy: -889.537 where: short stacking energy: -367.966 Base-Backbone interact. energy: -1.195 local terms energy: -371.924667 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -104.591 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1165.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.450129 (E_RNA) where: Base-Base interactions energy: -834.416 where: short stacking energy: -324.902 Base-Backbone interact. energy: -0.937 local terms energy: -333.096753 where: bonds (distance) C4'-P energy: -68.058 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -91.551 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1219.396871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.396871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.535115 (E_RNA) where: Base-Base interactions energy: -876.761 where: short stacking energy: -355.033 Base-Backbone interact. energy: 1.853 local terms energy: -347.626598 where: bonds (distance) C4'-P energy: -68.463 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -99.642 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1103.513478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.513478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.185603 (E_RNA) where: Base-Base interactions energy: -794.740 where: short stacking energy: -321.953 Base-Backbone interact. energy: -1.455 local terms energy: -310.990289 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -87.603 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1149.238285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.238285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.783859 (E_RNA) where: Base-Base interactions energy: -831.398 where: short stacking energy: -344.028 Base-Backbone interact. energy: 3.857 local terms energy: -322.243347 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -97.413 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1079.473049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.473049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.161405 (E_RNA) where: Base-Base interactions energy: -762.783 where: short stacking energy: -308.280 Base-Backbone interact. energy: 6.358 local terms energy: -324.736562 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -88.247 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1017.494491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.494491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.907841 (E_RNA) where: Base-Base interactions energy: -723.240 where: short stacking energy: -285.555 Base-Backbone interact. energy: 1.260 local terms energy: -300.927274 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -75.299 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -903.076640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.076640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.740432 (E_RNA) where: Base-Base interactions energy: -664.867 where: short stacking energy: -258.207 Base-Backbone interact. energy: 12.151 local terms energy: -258.024673 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -61.031 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -979.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.179102 (E_RNA) where: Base-Base interactions energy: -719.164 where: short stacking energy: -280.192 Base-Backbone interact. energy: -1.160 local terms energy: -265.854450 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1282.331095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.043584 (E_RNA) where: Base-Base interactions energy: -890.127 where: short stacking energy: -377.357 Base-Backbone interact. energy: -0.251 local terms energy: -392.665681 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -77.899 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -121.470 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1236.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.544236 (E_RNA) where: Base-Base interactions energy: -877.217 where: short stacking energy: -351.526 Base-Backbone interact. energy: -1.154 local terms energy: -362.173790 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -104.152 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1192.513610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.513610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.726389 (E_RNA) where: Base-Base interactions energy: -844.969 where: short stacking energy: -337.683 Base-Backbone interact. energy: -0.229 local terms energy: -354.219858 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1235.004887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.004887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.416047 (E_RNA) where: Base-Base interactions energy: -883.748 where: short stacking energy: -374.695 Base-Backbone interact. energy: -1.219 local terms energy: -352.448453 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -110.014 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1108.576947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.576947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.874707 (E_RNA) where: Base-Base interactions energy: -786.399 where: short stacking energy: -331.082 Base-Backbone interact. energy: -0.245 local terms energy: -327.230658 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -92.242 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1134.395601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.395601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.728264 (E_RNA) where: Base-Base interactions energy: -800.979 where: short stacking energy: -315.098 Base-Backbone interact. energy: -0.521 local terms energy: -338.228578 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -97.734 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1071.666214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.666214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.658932 (E_RNA) where: Base-Base interactions energy: -772.760 where: short stacking energy: -295.255 Base-Backbone interact. energy: -0.273 local terms energy: -302.625820 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -90.586 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -989.211252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.211252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.386844 (E_RNA) where: Base-Base interactions energy: -701.121 where: short stacking energy: -270.681 Base-Backbone interact. energy: 0.234 local terms energy: -294.500298 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -881.156017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.156017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.055388 (E_RNA) where: Base-Base interactions energy: -611.485 where: short stacking energy: -230.163 Base-Backbone interact. energy: -0.800 local terms energy: -284.770387 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 15.899 (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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -957.826023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.826023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.821419 (E_RNA) where: Base-Base interactions energy: -706.919 where: short stacking energy: -264.252 Base-Backbone interact. energy: 2.234 local terms energy: -266.135893 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1293.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.504102 (E_RNA) where: Base-Base interactions energy: -902.583 where: short stacking energy: -377.067 Base-Backbone interact. energy: -1.239 local terms energy: -390.681182 where: bonds (distance) C4'-P energy: -64.397 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -63.310 tors. eta vs tors. theta energy: -114.164 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1227.269768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.269768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.114433 (E_RNA) where: Base-Base interactions energy: -854.765 where: short stacking energy: -349.049 Base-Backbone interact. energy: -0.554 local terms energy: -374.796080 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -99.534 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1239.804846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.804846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.148432 (E_RNA) where: Base-Base interactions energy: -872.491 where: short stacking energy: -368.436 Base-Backbone interact. energy: -0.570 local terms energy: -370.087271 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -102.101 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1163.060562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.060562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.029918 (E_RNA) where: Base-Base interactions energy: -822.580 where: short stacking energy: -336.428 Base-Backbone interact. energy: -0.466 local terms energy: -343.984766 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -67.444 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -101.782 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1157.566546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.566546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.128633 (E_RNA) where: Base-Base interactions energy: -819.179 where: short stacking energy: -328.182 Base-Backbone interact. energy: -0.613 local terms energy: -338.336386 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -102.149 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1084.746607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.746607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.437640 (E_RNA) where: Base-Base interactions energy: -770.149 where: short stacking energy: -300.876 Base-Backbone interact. energy: 0.531 local terms energy: -318.819809 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1080.469333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.469333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.071278 (E_RNA) where: Base-Base interactions energy: -780.344 where: short stacking energy: -311.026 Base-Backbone interact. energy: -0.463 local terms energy: -305.264267 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: 5.602 (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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -991.884354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.884354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.130089 (E_RNA) where: Base-Base interactions energy: -710.310 where: short stacking energy: -294.465 Base-Backbone interact. energy: 0.421 local terms energy: -286.241060 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: 4.246 (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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -978.210719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.210719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.411448 (E_RNA) where: Base-Base interactions energy: -717.715 where: short stacking energy: -276.957 Base-Backbone interact. energy: -0.351 local terms energy: -265.345349 where: bonds (distance) C4'-P energy: -64.790 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -830.555730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.555730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.286954 (E_RNA) where: Base-Base interactions energy: -602.357 where: short stacking energy: -216.999 Base-Backbone interact. energy: 0.081 local terms energy: -245.011100 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 16.731 (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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1297.960304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.960304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.406767 (E_RNA) where: Base-Base interactions energy: -908.472 where: short stacking energy: -378.527 Base-Backbone interact. energy: -0.167 local terms energy: -389.767451 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -60.496 tors. eta vs tors. theta energy: -114.752 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: 49 Temperature: 0.950000 Total energy: -1266.098858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.098858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.330799 (E_RNA) where: Base-Base interactions energy: -900.270 where: short stacking energy: -366.259 Base-Backbone interact. energy: 0.782 local terms energy: -369.843062 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -58.547 tors. eta vs tors. theta energy: -111.060 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1222.111975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.111975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.376111 (E_RNA) where: Base-Base interactions energy: -875.496 where: short stacking energy: -362.204 Base-Backbone interact. energy: -0.453 local terms energy: -350.427361 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -110.001 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1192.935245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.935245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.690025 (E_RNA) where: Base-Base interactions energy: -850.917 where: short stacking energy: -354.594 Base-Backbone interact. energy: 1.037 local terms energy: -343.809906 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1157.309242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.309242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.573770 (E_RNA) where: Base-Base interactions energy: -832.329 where: short stacking energy: -331.949 Base-Backbone interact. energy: 2.040 local terms energy: -333.284601 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -97.808 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1122.011957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.011957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.267612 (E_RNA) where: Base-Base interactions energy: -795.165 where: short stacking energy: -300.990 Base-Backbone interact. energy: 2.074 local terms energy: -333.176521 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -90.166 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1082.343730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.343730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.467655 (E_RNA) where: Base-Base interactions energy: -781.152 where: short stacking energy: -304.976 Base-Backbone interact. energy: 0.340 local terms energy: -305.655665 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -84.894 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -970.959355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.959355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.840986 (E_RNA) where: Base-Base interactions energy: -708.253 where: short stacking energy: -274.755 Base-Backbone interact. energy: -0.089 local terms energy: -269.499548 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: 6.882 (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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -971.511923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.511923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.573300 (E_RNA) where: Base-Base interactions energy: -718.044 where: short stacking energy: -281.022 Base-Backbone interact. energy: -0.376 local terms energy: -259.152938 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -832.707924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.707924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.190753 (E_RNA) where: Base-Base interactions energy: -565.265 where: short stacking energy: -221.952 Base-Backbone interact. energy: -1.279 local terms energy: -284.646475 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: 18.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1312.796308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.796308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.531722 (E_RNA) where: Base-Base interactions energy: -923.567 where: short stacking energy: -395.846 Base-Backbone interact. energy: -0.307 local terms energy: -389.657348 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -122.059 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1274.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.835897 (E_RNA) where: Base-Base interactions energy: -906.297 where: short stacking energy: -364.725 Base-Backbone interact. energy: -3.479 local terms energy: -367.060009 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -78.035 flat angles C4'-P-C4' energy: -67.337 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -108.721 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1267.814350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.814350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.337273 (E_RNA) where: Base-Base interactions energy: -887.236 where: short stacking energy: -374.346 Base-Backbone interact. energy: -0.500 local terms energy: -383.601321 where: bonds (distance) C4'-P energy: -71.814 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -61.906 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: 3.523 (S_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: -1200.865665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.865665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.430944 (E_RNA) where: Base-Base interactions energy: -852.980 where: short stacking energy: -340.047 Base-Backbone interact. energy: -1.439 local terms energy: -347.012186 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -94.408 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1171.454473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.454473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.596431 (E_RNA) where: Base-Base interactions energy: -837.345 where: short stacking energy: -332.680 Base-Backbone interact. energy: -0.141 local terms energy: -337.110552 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -98.749 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1108.500579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.500579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.236401 (E_RNA) where: Base-Base interactions energy: -794.061 where: short stacking energy: -311.985 Base-Backbone interact. energy: -0.288 local terms energy: -317.887170 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -93.100 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1055.035443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.035443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.369177 (E_RNA) where: Base-Base interactions energy: -764.459 where: short stacking energy: -290.601 Base-Backbone interact. energy: -0.431 local terms energy: -295.479560 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -86.329 Dist. restrs. and SS energy: 5.334 (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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -997.741995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.741995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.991402 (E_RNA) where: Base-Base interactions energy: -720.418 where: short stacking energy: -285.756 Base-Backbone interact. energy: 2.619 local terms energy: -286.192277 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -950.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.558494 (E_RNA) where: Base-Base interactions energy: -692.665 where: short stacking energy: -285.500 Base-Backbone interact. energy: -0.105 local terms energy: -266.788689 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -79.957 Dist. restrs. and SS energy: 8.818 (S_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: 50 Temperature: 1.350000 Total energy: -846.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.503871 (E_RNA) where: Base-Base interactions energy: -591.828 where: short stacking energy: -224.760 Base-Backbone interact. energy: -0.813 local terms energy: -273.862819 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: 19.808 (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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1294.176537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.176537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.703748 (E_RNA) where: Base-Base interactions energy: -911.754 where: short stacking energy: -391.161 Base-Backbone interact. energy: -0.144 local terms energy: -382.806526 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -66.524 flat angles C4'-P-C4' energy: -79.087 flat angles P-C4'-P energy: -59.960 tors. eta vs tors. theta energy: -113.588 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1257.898584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.898584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.756986 (E_RNA) where: Base-Base interactions energy: -886.153 where: short stacking energy: -361.347 Base-Backbone interact. energy: -0.003 local terms energy: -375.600583 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -104.455 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1244.429117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.429117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.470658 (E_RNA) where: Base-Base interactions energy: -898.278 where: short stacking energy: -360.854 Base-Backbone interact. energy: 0.585 local terms energy: -349.777513 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -102.534 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1181.196931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.196931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.421937 (E_RNA) where: Base-Base interactions energy: -852.504 where: short stacking energy: -340.053 Base-Backbone interact. energy: -1.256 local terms energy: -332.662108 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1191.316708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.316708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.884593 (E_RNA) where: Base-Base interactions energy: -860.149 where: short stacking energy: -340.695 Base-Backbone interact. energy: -0.884 local terms energy: -330.850899 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1102.848380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.848380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.314516 (E_RNA) where: Base-Base interactions energy: -787.436 where: short stacking energy: -299.866 Base-Backbone interact. energy: -1.330 local terms energy: -317.549285 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -88.464 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1068.592018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.592018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.847972 (E_RNA) where: Base-Base interactions energy: -764.277 where: short stacking energy: -307.932 Base-Backbone interact. energy: 1.788 local terms energy: -309.359094 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -86.330 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1018.359038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.359038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.238551 (E_RNA) where: Base-Base interactions energy: -747.719 where: short stacking energy: -283.023 Base-Backbone interact. energy: -0.104 local terms energy: -275.416209 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -72.722 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -978.291259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.291259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.771795 (E_RNA) where: Base-Base interactions energy: -732.869 where: short stacking energy: -282.891 Base-Backbone interact. energy: -2.200 local terms energy: -246.703306 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -842.079115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.079115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.282479 (E_RNA) where: Base-Base interactions energy: -613.809 where: short stacking energy: -231.635 Base-Backbone interact. energy: 2.399 local terms energy: -249.872392 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 19.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1290.993572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.993572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.417333 (E_RNA) where: Base-Base interactions energy: -906.553 where: short stacking energy: -385.641 Base-Backbone interact. energy: 0.447 local terms energy: -385.310898 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -85.128 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -117.588 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1256.942525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.942525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.690110 (E_RNA) where: Base-Base interactions energy: -901.615 where: short stacking energy: -369.883 Base-Backbone interact. energy: -0.468 local terms energy: -355.607185 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -101.428 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1191.167282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.167282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.450472 (E_RNA) where: Base-Base interactions energy: -836.691 where: short stacking energy: -333.852 Base-Backbone interact. energy: -4.675 local terms energy: -354.083719 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -96.484 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1200.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.740329 (E_RNA) where: Base-Base interactions energy: -844.058 where: short stacking energy: -332.620 Base-Backbone interact. energy: -1.896 local terms energy: -355.786165 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -94.660 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1137.230846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.230846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.110217 (E_RNA) where: Base-Base interactions energy: -816.180 where: short stacking energy: -333.652 Base-Backbone interact. energy: -0.687 local terms energy: -324.243335 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -99.291 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1155.487957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.487957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.096388 (E_RNA) where: Base-Base interactions energy: -837.318 where: short stacking energy: -339.600 Base-Backbone interact. energy: -0.550 local terms energy: -318.228171 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -102.989 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1059.775422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.775422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.611321 (E_RNA) where: Base-Base interactions energy: -766.149 where: short stacking energy: -291.395 Base-Backbone interact. energy: -0.730 local terms energy: -302.732385 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: 9.836 (S_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: 52 Temperature: 1.250000 Total energy: -1026.867344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.867344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.944371 (E_RNA) where: Base-Base interactions energy: -745.885 where: short stacking energy: -279.856 Base-Backbone interact. energy: 1.453 local terms energy: -287.512372 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -70.036 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1003.587169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.587169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.990366 (E_RNA) where: Base-Base interactions energy: -722.747 where: short stacking energy: -266.681 Base-Backbone interact. energy: 0.901 local terms energy: -289.144809 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -835.525219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.525219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.623458 (E_RNA) where: Base-Base interactions energy: -626.048 where: short stacking energy: -223.727 Base-Backbone interact. energy: 1.292 local terms energy: -223.866931 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1278.747179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.747179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.147753 (E_RNA) where: Base-Base interactions energy: -908.887 where: short stacking energy: -379.340 Base-Backbone interact. energy: -0.411 local terms energy: -369.849574 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -79.156 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -105.163 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1267.285189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.285189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.474375 (E_RNA) where: Base-Base interactions energy: -886.079 where: short stacking energy: -382.813 Base-Backbone interact. energy: -1.134 local terms energy: -381.261363 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -73.574 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -120.770 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1197.195389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.195389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.801438 (E_RNA) where: Base-Base interactions energy: -837.645 where: short stacking energy: -332.909 Base-Backbone interact. energy: 3.410 local terms energy: -368.565882 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -101.740 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1227.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.162525 (E_RNA) where: Base-Base interactions energy: -858.317 where: short stacking energy: -347.540 Base-Backbone interact. energy: -0.947 local terms energy: -368.898404 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -106.252 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1127.270389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.270389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.415816 (E_RNA) where: Base-Base interactions energy: -811.925 where: short stacking energy: -327.219 Base-Backbone interact. energy: -0.548 local terms energy: -318.942549 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -89.531 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1149.815702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.815702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.737838 (E_RNA) where: Base-Base interactions energy: -818.898 where: short stacking energy: -328.358 Base-Backbone interact. energy: -0.996 local terms energy: -330.844086 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -105.952 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1075.588258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.588258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.917398 (E_RNA) where: Base-Base interactions energy: -767.101 where: short stacking energy: -310.501 Base-Backbone interact. energy: 1.478 local terms energy: -317.293790 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -89.779 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1066.827694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.827694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.739494 (E_RNA) where: Base-Base interactions energy: -771.297 where: short stacking energy: -300.479 Base-Backbone interact. energy: -1.244 local terms energy: -298.198627 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -83.546 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -967.484503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.484503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.679912 (E_RNA) where: Base-Base interactions energy: -676.405 where: short stacking energy: -259.644 Base-Backbone interact. energy: -1.522 local terms energy: -293.752629 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -66.263 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -817.386150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.386150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.837031 (E_RNA) where: Base-Base interactions energy: -585.717 where: short stacking energy: -221.235 Base-Backbone interact. energy: 1.660 local terms energy: -251.779948 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 18.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1284.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.124084 (E_RNA) where: Base-Base interactions energy: -897.510 where: short stacking energy: -373.815 Base-Backbone interact. energy: -0.264 local terms energy: -387.350587 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -115.981 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1268.288851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.817085 (E_RNA) where: Base-Base interactions energy: -886.018 where: short stacking energy: -365.826 Base-Backbone interact. energy: -0.417 local terms energy: -382.382659 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -59.581 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1190.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.510873 (E_RNA) where: Base-Base interactions energy: -853.712 where: short stacking energy: -346.300 Base-Backbone interact. energy: -0.513 local terms energy: -342.285349 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -81.452 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1215.188547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.188547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.081131 (E_RNA) where: Base-Base interactions energy: -855.416 where: short stacking energy: -360.036 Base-Backbone interact. energy: -0.790 local terms energy: -362.255673 where: bonds (distance) C4'-P energy: -66.093 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -102.555 Dist. restrs. and SS energy: 2.893 (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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1173.478844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.478844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.266352 (E_RNA) where: Base-Base interactions energy: -825.120 where: short stacking energy: -342.205 Base-Backbone interact. energy: -0.221 local terms energy: -348.925338 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -101.421 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1112.205242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.205242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.955115 (E_RNA) where: Base-Base interactions energy: -794.678 where: short stacking energy: -303.563 Base-Backbone interact. energy: 0.377 local terms energy: -319.654096 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -89.217 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1058.760559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.760559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.532097 (E_RNA) where: Base-Base interactions energy: -757.626 where: short stacking energy: -302.831 Base-Backbone interact. energy: 0.949 local terms energy: -307.854376 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -87.543 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1041.324304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.324304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.415063 (E_RNA) where: Base-Base interactions energy: -758.878 where: short stacking energy: -300.565 Base-Backbone interact. energy: 0.030 local terms energy: -288.566686 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -995.509662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.509662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.281894 (E_RNA) where: Base-Base interactions energy: -740.037 where: short stacking energy: -282.076 Base-Backbone interact. energy: 1.338 local terms energy: -261.582578 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -68.924 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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -821.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.350313 (E_RNA) where: Base-Base interactions energy: -584.031 where: short stacking energy: -233.218 Base-Backbone interact. energy: 0.969 local terms energy: -254.288834 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 15.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1303.977862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.977862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.594966 (E_RNA) where: Base-Base interactions energy: -920.987 where: short stacking energy: -381.142 Base-Backbone interact. energy: -1.119 local terms energy: -384.489708 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -108.570 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1266.507698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.507698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.347856 (E_RNA) where: Base-Base interactions energy: -892.726 where: short stacking energy: -372.877 Base-Backbone interact. energy: -0.135 local terms energy: -374.486831 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -64.877 tors. eta vs tors. theta energy: -111.694 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1170.764013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.764013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.273848 (E_RNA) where: Base-Base interactions energy: -835.056 where: short stacking energy: -330.336 Base-Backbone interact. energy: -0.124 local terms energy: -340.093973 where: bonds (distance) C4'-P energy: -68.799 bonds (distance) P-C4' energy: -66.817 flat angles C4'-P-C4' energy: -71.687 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -97.677 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1237.953882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.953882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.937254 (E_RNA) where: Base-Base interactions energy: -878.278 where: short stacking energy: -363.922 Base-Backbone interact. energy: 0.536 local terms energy: -361.932024 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -106.297 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1161.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.190738 (E_RNA) where: Base-Base interactions energy: -841.453 where: short stacking energy: -345.142 Base-Backbone interact. energy: -0.416 local terms energy: -320.322007 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -101.923 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1161.092451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.092451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.206196 (E_RNA) where: Base-Base interactions energy: -821.832 where: short stacking energy: -335.759 Base-Backbone interact. energy: -0.399 local terms energy: -344.975111 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -69.144 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -99.759 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1051.162895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.162895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.002373 (E_RNA) where: Base-Base interactions energy: -768.093 where: short stacking energy: -304.645 Base-Backbone interact. energy: -0.819 local terms energy: -289.090530 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -81.159 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1028.760198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.760198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.099650 (E_RNA) where: Base-Base interactions energy: -742.778 where: short stacking energy: -283.828 Base-Backbone interact. energy: 2.395 local terms energy: -294.716518 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: 6.339 (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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1027.117853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.117853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.667172 (E_RNA) where: Base-Base interactions energy: -736.878 where: short stacking energy: -284.691 Base-Backbone interact. energy: 0.960 local terms energy: -298.748798 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -846.077957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.077957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.692012 (E_RNA) where: Base-Base interactions energy: -616.696 where: short stacking energy: -236.925 Base-Backbone interact. energy: 2.408 local terms energy: -252.404244 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: 20.614 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1292.773445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.773445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.859843 (E_RNA) where: Base-Base interactions energy: -905.452 where: short stacking energy: -375.304 Base-Backbone interact. energy: -0.421 local terms energy: -388.986205 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -65.735 tors. eta vs tors. theta energy: -117.388 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1272.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.444381 (E_RNA) where: Base-Base interactions energy: -894.665 where: short stacking energy: -387.334 Base-Backbone interact. energy: -1.032 local terms energy: -376.746772 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -114.790 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1243.778662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.778662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.602518 (E_RNA) where: Base-Base interactions energy: -870.315 where: short stacking energy: -358.132 Base-Backbone interact. energy: -0.614 local terms energy: -373.673526 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -74.348 flat angles C4'-P-C4' energy: -82.131 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -111.217 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1179.105854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.105854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.748062 (E_RNA) where: Base-Base interactions energy: -832.945 where: short stacking energy: -345.762 Base-Backbone interact. energy: 0.738 local terms energy: -352.540568 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -101.714 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1178.037313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.037313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.742550 (E_RNA) where: Base-Base interactions energy: -837.105 where: short stacking energy: -342.672 Base-Backbone interact. energy: 0.258 local terms energy: -341.895248 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -103.726 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1103.578074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.578074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.623860 (E_RNA) where: Base-Base interactions energy: -789.161 where: short stacking energy: -318.570 Base-Backbone interact. energy: -0.659 local terms energy: -319.804104 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1055.901030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.901030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.620558 (E_RNA) where: Base-Base interactions energy: -752.862 where: short stacking energy: -292.114 Base-Backbone interact. energy: 4.408 local terms energy: -313.166336 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: 5.720 (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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1034.564972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.767180 (E_RNA) where: Base-Base interactions energy: -732.830 where: short stacking energy: -281.634 Base-Backbone interact. energy: -1.871 local terms energy: -303.065265 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -82.651 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1011.461055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.461055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.449041 (E_RNA) where: Base-Base interactions energy: -723.569 where: short stacking energy: -272.008 Base-Backbone interact. energy: -0.600 local terms energy: -289.279635 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -65.794 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -77.625 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -841.666655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.666655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.106746 (E_RNA) where: Base-Base interactions energy: -606.990 where: short stacking energy: -245.513 Base-Backbone interact. energy: -0.767 local terms energy: -254.349965 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -63.790 Dist. restrs. and SS energy: 20.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1279.595141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.595141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.619886 (E_RNA) where: Base-Base interactions energy: -890.097 where: short stacking energy: -374.691 Base-Backbone interact. energy: -0.403 local terms energy: -391.119354 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -114.601 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1259.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.423757 (E_RNA) where: Base-Base interactions energy: -880.118 where: short stacking energy: -370.366 Base-Backbone interact. energy: -0.375 local terms energy: -379.931375 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -82.610 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -112.288 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1258.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.945310 (E_RNA) where: Base-Base interactions energy: -891.111 where: short stacking energy: -361.200 Base-Backbone interact. energy: -0.698 local terms energy: -368.136214 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -66.884 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -109.685 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1186.061159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.061159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.373970 (E_RNA) where: Base-Base interactions energy: -856.784 where: short stacking energy: -341.522 Base-Backbone interact. energy: -1.455 local terms energy: -331.134589 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -97.757 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1151.896454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.896454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.623163 (E_RNA) where: Base-Base interactions energy: -808.451 where: short stacking energy: -304.579 Base-Backbone interact. energy: -0.720 local terms energy: -344.451721 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -92.562 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1118.549901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.549901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.418961 (E_RNA) where: Base-Base interactions energy: -822.497 where: short stacking energy: -325.897 Base-Backbone interact. energy: 0.122 local terms energy: -301.044253 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -89.664 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1075.027628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.027628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.810260 (E_RNA) where: Base-Base interactions energy: -791.482 where: short stacking energy: -307.983 Base-Backbone interact. energy: 0.200 local terms energy: -287.527982 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -81.123 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1065.065102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.065102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.761529 (E_RNA) where: Base-Base interactions energy: -751.442 where: short stacking energy: -302.955 Base-Backbone interact. energy: -1.080 local terms energy: -318.239326 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -97.505 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1002.762491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.762491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.366047 (E_RNA) where: Base-Base interactions energy: -718.697 where: short stacking energy: -263.846 Base-Backbone interact. energy: 4.385 local terms energy: -291.053860 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -79.220 Dist. restrs. and SS energy: 2.604 (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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -820.767559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.767559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.143013 (E_RNA) where: Base-Base interactions energy: -596.998 where: short stacking energy: -243.986 Base-Backbone interact. energy: -1.882 local terms energy: -244.263822 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: 22.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1283.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.415395 (E_RNA) where: Base-Base interactions energy: -901.736 where: short stacking energy: -381.069 Base-Backbone interact. energy: 0.399 local terms energy: -383.078583 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -61.046 tors. eta vs tors. theta energy: -118.866 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1254.092224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.092224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.017952 (E_RNA) where: Base-Base interactions energy: -878.817 where: short stacking energy: -370.563 Base-Backbone interact. energy: 0.507 local terms energy: -376.767172 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -109.289 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1221.043943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.043943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.278875 (E_RNA) where: Base-Base interactions energy: -873.465 where: short stacking energy: -361.063 Base-Backbone interact. energy: -0.677 local terms energy: -351.136371 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -101.680 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1218.628785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.628785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.732788 (E_RNA) where: Base-Base interactions energy: -867.584 where: short stacking energy: -358.755 Base-Backbone interact. energy: -0.575 local terms energy: -353.573851 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -74.065 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -107.394 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1156.481490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.481490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.672235 (E_RNA) where: Base-Base interactions energy: -825.209 where: short stacking energy: -323.023 Base-Backbone interact. energy: -1.135 local terms energy: -335.327529 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -98.576 Dist. restrs. and SS energy: 5.191 (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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1092.026531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.026531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.976106 (E_RNA) where: Base-Base interactions energy: -788.189 where: short stacking energy: -316.752 Base-Backbone interact. energy: 0.934 local terms energy: -311.721589 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -90.131 Dist. restrs. and SS energy: 6.950 (S_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: -1084.236179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.236179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.038923 (E_RNA) where: Base-Base interactions energy: -780.368 where: short stacking energy: -314.219 Base-Backbone interact. energy: -0.358 local terms energy: -305.312528 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -84.833 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1042.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.066955 (E_RNA) where: Base-Base interactions energy: -747.117 where: short stacking energy: -285.119 Base-Backbone interact. energy: -1.294 local terms energy: -296.656152 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -997.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.593478 (E_RNA) where: Base-Base interactions energy: -713.037 where: short stacking energy: -283.374 Base-Backbone interact. energy: -1.065 local terms energy: -289.491711 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -865.364572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.364572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.738841 (E_RNA) where: Base-Base interactions energy: -623.648 where: short stacking energy: -240.464 Base-Backbone interact. energy: 0.864 local terms energy: -257.955338 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: 15.374 (S_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: 59 Temperature: 0.900000 Total energy: -1284.701387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.701387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.319003 (E_RNA) where: Base-Base interactions energy: -907.324 where: short stacking energy: -384.680 Base-Backbone interact. energy: -1.579 local terms energy: -376.415471 where: bonds (distance) C4'-P energy: -74.864 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -106.822 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: 59 Temperature: 0.950000 Total energy: -1269.509158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.509158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.875266 (E_RNA) where: Base-Base interactions energy: -883.469 where: short stacking energy: -368.946 Base-Backbone interact. energy: -1.133 local terms energy: -385.273794 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -76.482 flat angles C4'-P-C4' energy: -79.093 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -108.550 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: 59 Temperature: 1.000000 Total energy: -1241.670244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.670244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.415145 (E_RNA) where: Base-Base interactions energy: -889.142 where: short stacking energy: -356.261 Base-Backbone interact. energy: 0.210 local terms energy: -356.482916 where: bonds (distance) C4'-P energy: -67.126 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1216.606418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.606418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.655194 (E_RNA) where: Base-Base interactions energy: -862.099 where: short stacking energy: -354.109 Base-Backbone interact. energy: -1.386 local terms energy: -356.170309 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -72.232 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -101.379 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1167.394547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.394547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.360005 (E_RNA) where: Base-Base interactions energy: -833.430 where: short stacking energy: -353.574 Base-Backbone interact. energy: 0.280 local terms energy: -339.210416 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -103.509 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1104.894564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.894564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.528145 (E_RNA) where: Base-Base interactions energy: -794.184 where: short stacking energy: -317.255 Base-Backbone interact. energy: -1.233 local terms energy: -313.111045 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -88.623 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1070.464380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.464380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.840628 (E_RNA) where: Base-Base interactions energy: -775.265 where: short stacking energy: -306.060 Base-Backbone interact. energy: 0.161 local terms energy: -298.736548 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -84.517 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1058.181393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.181393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.717779 (E_RNA) where: Base-Base interactions energy: -746.202 where: short stacking energy: -279.497 Base-Backbone interact. energy: -0.642 local terms energy: -314.874007 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -65.757 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -78.172 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -994.001515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.001515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.379393 (E_RNA) where: Base-Base interactions energy: -720.788 where: short stacking energy: -277.863 Base-Backbone interact. energy: -0.365 local terms energy: -279.226255 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -844.774751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.774751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.615975 (E_RNA) where: Base-Base interactions energy: -611.598 where: short stacking energy: -227.782 Base-Backbone interact. energy: -0.392 local terms energy: -251.625236 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 18.841 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1285.888946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.888946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.595774 (E_RNA) where: Base-Base interactions energy: -906.166 where: short stacking energy: -377.724 Base-Backbone interact. energy: 0.978 local terms energy: -381.407747 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -111.104 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1261.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.111059 (E_RNA) where: Base-Base interactions energy: -901.697 where: short stacking energy: -373.788 Base-Backbone interact. energy: -0.377 local terms energy: -360.036398 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -112.441 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1256.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.952182 (E_RNA) where: Base-Base interactions energy: -882.404 where: short stacking energy: -361.404 Base-Backbone interact. energy: -1.940 local terms energy: -374.608412 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -108.277 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1230.979385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.979385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.840847 (E_RNA) where: Base-Base interactions energy: -870.388 where: short stacking energy: -367.843 Base-Backbone interact. energy: 0.099 local terms energy: -364.551886 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -106.621 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: 60 Temperature: 1.100000 Total energy: -1145.070965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.070965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.164134 (E_RNA) where: Base-Base interactions energy: -820.167 where: short stacking energy: -320.459 Base-Backbone interact. energy: -2.215 local terms energy: -325.781881 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -96.592 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1097.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.345009 (E_RNA) where: Base-Base interactions energy: -805.274 where: short stacking energy: -321.070 Base-Backbone interact. energy: -0.301 local terms energy: -294.770044 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1073.151870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.151870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.816941 (E_RNA) where: Base-Base interactions energy: -741.059 where: short stacking energy: -310.935 Base-Backbone interact. energy: -0.737 local terms energy: -335.020916 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1048.651223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.865645 (E_RNA) where: Base-Base interactions energy: -762.233 where: short stacking energy: -303.427 Base-Backbone interact. energy: -0.989 local terms energy: -289.644555 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -84.277 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -970.209287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.209287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.734647 (E_RNA) where: Base-Base interactions energy: -718.696 where: short stacking energy: -267.525 Base-Backbone interact. energy: -1.609 local terms energy: -260.429706 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 10.525 (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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -865.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.243505 (E_RNA) where: Base-Base interactions energy: -618.516 where: short stacking energy: -242.293 Base-Backbone interact. energy: -0.606 local terms energy: -265.122218 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1280.523720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.523720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.271132 (E_RNA) where: Base-Base interactions energy: -887.634 where: short stacking energy: -383.960 Base-Backbone interact. energy: -0.916 local terms energy: -392.721439 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -112.808 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1262.113141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.113141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.819193 (E_RNA) where: Base-Base interactions energy: -888.398 where: short stacking energy: -366.904 Base-Backbone interact. energy: 0.444 local terms energy: -374.865036 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -85.196 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -115.028 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1245.468867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.468867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.704334 (E_RNA) where: Base-Base interactions energy: -880.019 where: short stacking energy: -362.286 Base-Backbone interact. energy: -2.408 local terms energy: -365.276950 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1221.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.472682 (E_RNA) where: Base-Base interactions energy: -866.713 where: short stacking energy: -358.210 Base-Backbone interact. energy: -1.132 local terms energy: -357.627814 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -77.165 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -103.799 Dist. restrs. and SS energy: 3.736 (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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1161.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.132353 (E_RNA) where: Base-Base interactions energy: -810.455 where: short stacking energy: -329.296 Base-Backbone interact. energy: -0.704 local terms energy: -351.972372 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -53.341 tors. eta vs tors. theta energy: -102.717 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1114.556412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.556412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.267664 (E_RNA) where: Base-Base interactions energy: -792.921 where: short stacking energy: -327.869 Base-Backbone interact. energy: 0.955 local terms energy: -324.301315 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -92.321 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1089.229913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.229913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.519105 (E_RNA) where: Base-Base interactions energy: -784.363 where: short stacking energy: -318.624 Base-Backbone interact. energy: 0.612 local terms energy: -311.767446 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -87.307 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1050.353265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.353265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.823298 (E_RNA) where: Base-Base interactions energy: -757.673 where: short stacking energy: -291.908 Base-Backbone interact. energy: 1.660 local terms energy: -296.809920 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -80.949 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -999.105888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.105888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.078086 (E_RNA) where: Base-Base interactions energy: -746.632 where: short stacking energy: -298.262 Base-Backbone interact. energy: -1.708 local terms energy: -260.737704 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 9.972 (S_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: 61 Temperature: 1.350000 Total energy: -861.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.175588 (E_RNA) where: Base-Base interactions energy: -645.609 where: short stacking energy: -253.217 Base-Backbone interact. energy: 1.076 local terms energy: -248.641850 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 31.998 (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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1296.079070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.079070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.791505 (E_RNA) where: Base-Base interactions energy: -914.709 where: short stacking energy: -387.199 Base-Backbone interact. energy: -0.632 local terms energy: -382.292647 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -113.727 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1260.476878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.476878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.047483 (E_RNA) where: Base-Base interactions energy: -888.660 where: short stacking energy: -382.654 Base-Backbone interact. energy: -0.712 local terms energy: -371.675571 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -117.294 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1241.832791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.832791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.078240 (E_RNA) where: Base-Base interactions energy: -879.087 where: short stacking energy: -373.170 Base-Backbone interact. energy: -0.280 local terms energy: -366.711656 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -106.165 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1221.419041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.419041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.599195 (E_RNA) where: Base-Base interactions energy: -851.425 where: short stacking energy: -350.703 Base-Backbone interact. energy: -0.279 local terms energy: -370.895116 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -101.653 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1147.028153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.028153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.817535 (E_RNA) where: Base-Base interactions energy: -818.013 where: short stacking energy: -337.967 Base-Backbone interact. energy: -1.184 local terms energy: -329.619796 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -91.943 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1119.024119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.024119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.732781 (E_RNA) where: Base-Base interactions energy: -790.957 where: short stacking energy: -315.965 Base-Backbone interact. energy: 0.963 local terms energy: -331.738436 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -95.225 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1088.188441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.188441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.316609 (E_RNA) where: Base-Base interactions energy: -787.984 where: short stacking energy: -314.040 Base-Backbone interact. energy: 0.502 local terms energy: -303.834629 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -91.603 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1088.403975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.403975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.632324 (E_RNA) where: Base-Base interactions energy: -778.859 where: short stacking energy: -318.150 Base-Backbone interact. energy: -0.244 local terms energy: -317.530032 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -67.411 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 8.228 (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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1000.915887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.915887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.831778 (E_RNA) where: Base-Base interactions energy: -735.442 where: short stacking energy: -277.974 Base-Backbone interact. energy: -0.005 local terms energy: -273.384793 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -861.347579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.347579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.400388 (E_RNA) where: Base-Base interactions energy: -641.644 where: short stacking energy: -243.485 Base-Backbone interact. energy: -0.963 local terms energy: -242.792837 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 24.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1279.906407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.906407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.710015 (E_RNA) where: Base-Base interactions energy: -906.106 where: short stacking energy: -387.978 Base-Backbone interact. energy: -0.404 local terms energy: -374.200160 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -76.663 flat angles P-C4'-P energy: -55.502 tors. eta vs tors. theta energy: -109.203 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1260.352883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.352883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.557102 (E_RNA) where: Base-Base interactions energy: -903.777 where: short stacking energy: -372.445 Base-Backbone interact. energy: -0.250 local terms energy: -358.530189 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -103.347 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1221.489577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.489577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.880789 (E_RNA) where: Base-Base interactions energy: -860.628 where: short stacking energy: -355.035 Base-Backbone interact. energy: -0.618 local terms energy: -360.634279 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -101.511 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1220.554257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.554257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.265543 (E_RNA) where: Base-Base interactions energy: -855.948 where: short stacking energy: -355.591 Base-Backbone interact. energy: -1.644 local terms energy: -363.673520 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -81.127 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -106.378 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1136.869698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.869698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.391454 (E_RNA) where: Base-Base interactions energy: -820.656 where: short stacking energy: -333.732 Base-Backbone interact. energy: -0.397 local terms energy: -319.338100 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -100.105 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1137.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.485487 (E_RNA) where: Base-Base interactions energy: -813.490 where: short stacking energy: -319.719 Base-Backbone interact. energy: -0.483 local terms energy: -325.512801 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -71.836 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -89.695 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1072.499818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.499818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.216073 (E_RNA) where: Base-Base interactions energy: -771.251 where: short stacking energy: -309.092 Base-Backbone interact. energy: -0.303 local terms energy: -303.661965 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -88.585 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1026.826137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.826137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.843197 (E_RNA) where: Base-Base interactions energy: -718.178 where: short stacking energy: -269.907 Base-Backbone interact. energy: 0.337 local terms energy: -313.001717 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -87.941 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1041.972009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.230095 (E_RNA) where: Base-Base interactions energy: -741.684 where: short stacking energy: -295.449 Base-Backbone interact. energy: -1.048 local terms energy: -307.498012 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -89.175 Dist. restrs. and SS energy: 8.258 (S_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: 63 Temperature: 1.350000 Total energy: -882.780155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.780155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.123670 (E_RNA) where: Base-Base interactions energy: -625.940 where: short stacking energy: -241.913 Base-Backbone interact. energy: -0.471 local terms energy: -270.712878 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 14.344 (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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1261.568305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.568305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.314443 (E_RNA) where: Base-Base interactions energy: -903.338 where: short stacking energy: -368.911 Base-Backbone interact. energy: 0.452 local terms energy: -359.428124 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -111.565 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1261.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.484873 (E_RNA) where: Base-Base interactions energy: -891.980 where: short stacking energy: -379.929 Base-Backbone interact. energy: -0.733 local terms energy: -369.771301 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -112.612 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1241.115708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.115708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.530925 (E_RNA) where: Base-Base interactions energy: -863.724 where: short stacking energy: -370.519 Base-Backbone interact. energy: 0.492 local terms energy: -379.299428 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -80.361 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -115.436 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1216.365504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.515576 (E_RNA) where: Base-Base interactions energy: -869.859 where: short stacking energy: -355.952 Base-Backbone interact. energy: -0.721 local terms energy: -346.935521 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -105.046 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1111.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.103178 (E_RNA) where: Base-Base interactions energy: -783.696 where: short stacking energy: -323.596 Base-Backbone interact. energy: 0.088 local terms energy: -332.495277 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -70.161 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -80.770 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1132.854192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.854192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.562563 (E_RNA) where: Base-Base interactions energy: -806.585 where: short stacking energy: -322.361 Base-Backbone interact. energy: -1.904 local terms energy: -326.073702 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -99.667 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1066.005696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.005696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.163115 (E_RNA) where: Base-Base interactions energy: -753.615 where: short stacking energy: -295.094 Base-Backbone interact. energy: -0.886 local terms energy: -312.662922 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -67.124 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -79.092 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1009.479285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.479285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.554198 (E_RNA) where: Base-Base interactions energy: -728.482 where: short stacking energy: -290.754 Base-Backbone interact. energy: -0.681 local terms energy: -286.392091 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -79.900 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1034.935008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.935008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.065945 (E_RNA) where: Base-Base interactions energy: -745.224 where: short stacking energy: -291.033 Base-Backbone interact. energy: 0.452 local terms energy: -296.294058 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -90.364 Dist. restrs. and SS energy: 6.131 (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: 64 Temperature: 1.350000 Total energy: -884.794139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.794139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.992607 (E_RNA) where: Base-Base interactions energy: -643.397 where: short stacking energy: -237.492 Base-Backbone interact. energy: -1.518 local terms energy: -247.077813 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1272.464601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.890541 (E_RNA) where: Base-Base interactions energy: -902.626 where: short stacking energy: -378.207 Base-Backbone interact. energy: -0.535 local terms energy: -369.729033 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -80.035 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -111.233 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1279.167379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.167379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.935490 (E_RNA) where: Base-Base interactions energy: -905.616 where: short stacking energy: -386.149 Base-Backbone interact. energy: -0.335 local terms energy: -373.984096 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -71.959 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -116.002 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1244.119242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.119242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.817938 (E_RNA) where: Base-Base interactions energy: -861.246 where: short stacking energy: -360.597 Base-Backbone interact. energy: 0.328 local terms energy: -383.899253 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -79.591 flat angles P-C4'-P energy: -59.153 tors. eta vs tors. theta energy: -109.714 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1223.089279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.089279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.162483 (E_RNA) where: Base-Base interactions energy: -871.229 where: short stacking energy: -360.591 Base-Backbone interact. energy: -0.644 local terms energy: -354.289656 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -111.952 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1139.127463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.127463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.699818 (E_RNA) where: Base-Base interactions energy: -810.025 where: short stacking energy: -327.712 Base-Backbone interact. energy: -0.697 local terms energy: -330.977404 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -95.459 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1101.831625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.831625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.509924 (E_RNA) where: Base-Base interactions energy: -792.341 where: short stacking energy: -318.266 Base-Backbone interact. energy: -1.202 local terms energy: -310.966563 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -90.694 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1072.088841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.088841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.859677 (E_RNA) where: Base-Base interactions energy: -769.400 where: short stacking energy: -290.435 Base-Backbone interact. energy: -0.251 local terms energy: -307.208028 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -81.071 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1069.429680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.429680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.811329 (E_RNA) where: Base-Base interactions energy: -776.994 where: short stacking energy: -310.344 Base-Backbone interact. energy: 1.112 local terms energy: -298.929498 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1013.664420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.664420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.574811 (E_RNA) where: Base-Base interactions energy: -739.773 where: short stacking energy: -292.573 Base-Backbone interact. energy: -1.691 local terms energy: -275.111399 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -925.337711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.337711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.444816 (E_RNA) where: Base-Base interactions energy: -656.616 where: short stacking energy: -246.949 Base-Backbone interact. energy: -1.076 local terms energy: -273.752455 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -73.466 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1323.292628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.292628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.072001 (E_RNA) where: Base-Base interactions energy: -925.589 where: short stacking energy: -387.964 Base-Backbone interact. energy: -0.947 local terms energy: -397.536042 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -116.844 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1272.599034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.599034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.877141 (E_RNA) where: Base-Base interactions energy: -891.658 where: short stacking energy: -366.082 Base-Backbone interact. energy: -0.113 local terms energy: -383.106284 where: bonds (distance) C4'-P energy: -71.759 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -75.684 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -114.646 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1248.665802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.665802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.788395 (E_RNA) where: Base-Base interactions energy: -869.853 where: short stacking energy: -376.104 Base-Backbone interact. energy: -2.344 local terms energy: -377.591868 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -79.872 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -110.373 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1241.140896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.140896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.503524 (E_RNA) where: Base-Base interactions energy: -874.305 where: short stacking energy: -341.763 Base-Backbone interact. energy: 1.001 local terms energy: -370.198834 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -78.926 flat angles P-C4'-P energy: -58.802 tors. eta vs tors. theta energy: -106.473 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1147.694992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.694992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.950320 (E_RNA) where: Base-Base interactions energy: -818.266 where: short stacking energy: -332.967 Base-Backbone interact. energy: -0.331 local terms energy: -335.352669 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -99.482 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1119.918497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.918497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.675852 (E_RNA) where: Base-Base interactions energy: -799.838 where: short stacking energy: -319.769 Base-Backbone interact. energy: -0.512 local terms energy: -321.325095 where: bonds (distance) C4'-P energy: -70.259 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -85.189 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1067.731012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.731012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.302069 (E_RNA) where: Base-Base interactions energy: -761.688 where: short stacking energy: -292.884 Base-Backbone interact. energy: 1.167 local terms energy: -314.507845 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -67.065 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1049.546373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.546373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.160664 (E_RNA) where: Base-Base interactions energy: -766.905 where: short stacking energy: -304.177 Base-Backbone interact. energy: 0.281 local terms energy: -288.536579 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -83.584 Dist. restrs. and SS energy: 5.614 (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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1040.050660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.050660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.356974 (E_RNA) where: Base-Base interactions energy: -746.801 where: short stacking energy: -294.502 Base-Backbone interact. energy: 0.043 local terms energy: -297.598727 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -925.497772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.497772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.221464 (E_RNA) where: Base-Base interactions energy: -693.976 where: short stacking energy: -235.946 Base-Backbone interact. energy: -0.494 local terms energy: -240.751378 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: 9.724 (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: 67 Temperature: 0.900000 Total energy: -1289.584921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.584921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.725811 (E_RNA) where: Base-Base interactions energy: -919.008 where: short stacking energy: -394.321 Base-Backbone interact. energy: -0.885 local terms energy: -369.832250 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -116.794 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1275.526740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.526740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.834142 (E_RNA) where: Base-Base interactions energy: -908.614 where: short stacking energy: -378.389 Base-Backbone interact. energy: -1.155 local terms energy: -369.024614 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -78.332 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -110.892 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1232.433185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.433185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.854944 (E_RNA) where: Base-Base interactions energy: -875.589 where: short stacking energy: -367.257 Base-Backbone interact. energy: -0.056 local terms energy: -360.210719 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -105.684 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1238.906905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.906905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.499456 (E_RNA) where: Base-Base interactions energy: -872.085 where: short stacking energy: -371.417 Base-Backbone interact. energy: -0.681 local terms energy: -368.733402 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1167.225320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.225320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.904503 (E_RNA) where: Base-Base interactions energy: -814.868 where: short stacking energy: -318.318 Base-Backbone interact. energy: -1.148 local terms energy: -351.888287 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -104.447 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1101.652911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.652911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.223505 (E_RNA) where: Base-Base interactions energy: -772.376 where: short stacking energy: -325.497 Base-Backbone interact. energy: 2.207 local terms energy: -341.054456 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -77.926 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -100.222 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1095.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.562651 (E_RNA) where: Base-Base interactions energy: -783.507 where: short stacking energy: -324.530 Base-Backbone interact. energy: -0.910 local terms energy: -314.145504 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -85.178 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1056.463742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.463742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.852278 (E_RNA) where: Base-Base interactions energy: -757.923 where: short stacking energy: -287.680 Base-Backbone interact. energy: -2.461 local terms energy: -301.468383 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1028.527280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.527280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.121829 (E_RNA) where: Base-Base interactions energy: -744.561 where: short stacking energy: -307.874 Base-Backbone interact. energy: -0.485 local terms energy: -287.075818 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -83.261 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -993.133099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.133099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.663733 (E_RNA) where: Base-Base interactions energy: -737.897 where: short stacking energy: -286.374 Base-Backbone interact. energy: 2.646 local terms energy: -268.413028 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 10.531 (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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1303.510301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.510301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.835018 (E_RNA) where: Base-Base interactions energy: -918.230 where: short stacking energy: -391.220 Base-Backbone interact. energy: -0.529 local terms energy: -385.076568 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -115.030 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1266.004990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.004990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.288069 (E_RNA) where: Base-Base interactions energy: -894.516 where: short stacking energy: -387.363 Base-Backbone interact. energy: -0.484 local terms energy: -371.287829 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -80.657 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -113.560 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1244.126021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.126021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.611252 (E_RNA) where: Base-Base interactions energy: -887.431 where: short stacking energy: -365.061 Base-Backbone interact. energy: -0.218 local terms energy: -356.961636 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -80.238 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -98.566 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1221.063113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.063113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.871100 (E_RNA) where: Base-Base interactions energy: -871.228 where: short stacking energy: -366.166 Base-Backbone interact. energy: 1.023 local terms energy: -351.666043 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -108.393 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1165.740411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.740411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.723718 (E_RNA) where: Base-Base interactions energy: -801.794 where: short stacking energy: -335.148 Base-Backbone interact. energy: -0.124 local terms energy: -365.805336 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -62.910 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1087.203121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.203121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.818222 (E_RNA) where: Base-Base interactions energy: -779.097 where: short stacking energy: -306.503 Base-Backbone interact. energy: -0.727 local terms energy: -313.994269 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -61.341 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -92.335 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1069.737535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.737535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.506094 (E_RNA) where: Base-Base interactions energy: -774.502 where: short stacking energy: -303.037 Base-Backbone interact. energy: 1.630 local terms energy: -301.634017 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -76.043 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1098.186235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.186235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.615285 (E_RNA) where: Base-Base interactions energy: -778.303 where: short stacking energy: -322.889 Base-Backbone interact. energy: -1.199 local terms energy: -321.113776 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -72.778 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -85.463 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1008.893517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.893517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.716708 (E_RNA) where: Base-Base interactions energy: -728.157 where: short stacking energy: -296.754 Base-Backbone interact. energy: -0.284 local terms energy: -285.275526 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -83.413 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -957.132794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.132794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.235819 (E_RNA) where: Base-Base interactions energy: -724.435 where: short stacking energy: -277.476 Base-Backbone interact. energy: -0.275 local terms energy: -239.526308 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 7.103 (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: 69 Temperature: 0.900000 Total energy: -1322.812199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.812199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.934003 (E_RNA) where: Base-Base interactions energy: -921.097 where: short stacking energy: -388.270 Base-Backbone interact. energy: 0.314 local terms energy: -402.150990 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -73.771 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -115.836 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1260.062074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.062074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.227548 (E_RNA) where: Base-Base interactions energy: -892.325 where: short stacking energy: -361.275 Base-Backbone interact. energy: -0.203 local terms energy: -368.699453 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -105.817 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1231.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.910379 (E_RNA) where: Base-Base interactions energy: -874.801 where: short stacking energy: -354.528 Base-Backbone interact. energy: -0.126 local terms energy: -358.983052 where: bonds (distance) C4'-P energy: -66.027 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -103.240 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1223.385753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.385753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.437988 (E_RNA) where: Base-Base interactions energy: -863.703 where: short stacking energy: -363.383 Base-Backbone interact. energy: -0.304 local terms energy: -360.431625 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -106.474 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1153.170481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.170481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.046049 (E_RNA) where: Base-Base interactions energy: -833.167 where: short stacking energy: -322.991 Base-Backbone interact. energy: -0.690 local terms energy: -320.188762 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -99.090 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1112.178332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.178332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.551253 (E_RNA) where: Base-Base interactions energy: -806.849 where: short stacking energy: -319.818 Base-Backbone interact. energy: -0.299 local terms energy: -310.402606 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1064.271718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.271718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.392774 (E_RNA) where: Base-Base interactions energy: -751.637 where: short stacking energy: -309.715 Base-Backbone interact. energy: -0.942 local terms energy: -316.813945 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -48.639 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 5.121 (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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1065.416674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.416674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.998424 (E_RNA) where: Base-Base interactions energy: -765.338 where: short stacking energy: -298.741 Base-Backbone interact. energy: -2.151 local terms energy: -303.509798 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1016.846175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.846175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.715758 (E_RNA) where: Base-Base interactions energy: -722.065 where: short stacking energy: -293.259 Base-Backbone interact. energy: -0.092 local terms energy: -301.558604 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -86.642 Dist. restrs. and SS energy: 6.870 (S_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: 69 Temperature: 1.350000 Total energy: -964.272857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.272857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.322517 (E_RNA) where: Base-Base interactions energy: -716.957 where: short stacking energy: -284.401 Base-Backbone interact. energy: 0.934 local terms energy: -260.299359 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: 12.050 (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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1300.282301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.282301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.397546 (E_RNA) where: Base-Base interactions energy: -925.443 where: short stacking energy: -384.497 Base-Backbone interact. energy: 0.160 local terms energy: -378.205291 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -106.932 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1273.502853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.502853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.844218 (E_RNA) where: Base-Base interactions energy: -889.885 where: short stacking energy: -364.505 Base-Backbone interact. energy: -2.193 local terms energy: -383.766333 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -70.961 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -115.098 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1233.931771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.931771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.979186 (E_RNA) where: Base-Base interactions energy: -864.218 where: short stacking energy: -341.219 Base-Backbone interact. energy: -0.259 local terms energy: -370.502157 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -108.345 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1212.846780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.846780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.990477 (E_RNA) where: Base-Base interactions energy: -846.641 where: short stacking energy: -350.180 Base-Backbone interact. energy: -0.478 local terms energy: -366.871375 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -106.351 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1119.432241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.432241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.447277 (E_RNA) where: Base-Base interactions energy: -788.222 where: short stacking energy: -307.258 Base-Backbone interact. energy: -2.082 local terms energy: -333.143270 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -88.318 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1134.462177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.462177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.539070 (E_RNA) where: Base-Base interactions energy: -822.897 where: short stacking energy: -335.911 Base-Backbone interact. energy: -1.908 local terms energy: -310.734092 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -102.426 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1060.660493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.660493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.358180 (E_RNA) where: Base-Base interactions energy: -770.323 where: short stacking energy: -305.982 Base-Backbone interact. energy: 0.784 local terms energy: -297.819316 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1062.378925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.378925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.039943 (E_RNA) where: Base-Base interactions energy: -749.675 where: short stacking energy: -301.218 Base-Backbone interact. energy: 0.643 local terms energy: -319.007601 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: 5.661 (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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1024.353429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.353429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.487141 (E_RNA) where: Base-Base interactions energy: -737.447 where: short stacking energy: -298.041 Base-Backbone interact. energy: 2.279 local terms energy: -295.451940 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -86.646 Dist. restrs. and SS energy: 6.134 (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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -965.038749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.038749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.935449 (E_RNA) where: Base-Base interactions energy: -681.725 where: short stacking energy: -266.499 Base-Backbone interact. energy: -1.495 local terms energy: -288.715117 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1287.037252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.037252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.736371 (E_RNA) where: Base-Base interactions energy: -902.877 where: short stacking energy: -381.687 Base-Backbone interact. energy: -0.111 local terms energy: -388.748483 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -69.144 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -118.104 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1265.569917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.569917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.483357 (E_RNA) where: Base-Base interactions energy: -902.110 where: short stacking energy: -368.949 Base-Backbone interact. energy: -0.617 local terms energy: -364.756007 where: bonds (distance) C4'-P energy: -66.587 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1236.560082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.560082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.679477 (E_RNA) where: Base-Base interactions energy: -875.785 where: short stacking energy: -338.751 Base-Backbone interact. energy: 1.264 local terms energy: -365.158201 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -100.056 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1215.352414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.352414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.435187 (E_RNA) where: Base-Base interactions energy: -858.476 where: short stacking energy: -362.549 Base-Backbone interact. energy: 0.172 local terms energy: -358.131092 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -78.572 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -103.286 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1129.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.662292 (E_RNA) where: Base-Base interactions energy: -791.592 where: short stacking energy: -314.599 Base-Backbone interact. energy: -2.433 local terms energy: -339.637911 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -92.092 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1136.861000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.861000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.998798 (E_RNA) where: Base-Base interactions energy: -816.819 where: short stacking energy: -319.196 Base-Backbone interact. energy: -0.552 local terms energy: -320.627746 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -94.815 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1052.824559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.824559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.233754 (E_RNA) where: Base-Base interactions energy: -759.576 where: short stacking energy: -273.369 Base-Backbone interact. energy: -1.315 local terms energy: -300.343493 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1082.967722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.967722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.914976 (E_RNA) where: Base-Base interactions energy: -773.953 where: short stacking energy: -303.044 Base-Backbone interact. energy: -0.901 local terms energy: -313.060784 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1028.886835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.886835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.305537 (E_RNA) where: Base-Base interactions energy: -734.687 where: short stacking energy: -290.024 Base-Backbone interact. energy: 2.118 local terms energy: -300.736958 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -968.754087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.754087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.885984 (E_RNA) where: Base-Base interactions energy: -711.897 where: short stacking energy: -271.845 Base-Backbone interact. energy: 4.225 local terms energy: -267.214077 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -70.621 Dist. restrs. and SS energy: 6.132 (S_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: 72 Temperature: 0.900000 Total energy: -1281.571348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.571348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.493899 (E_RNA) where: Base-Base interactions energy: -910.090 where: short stacking energy: -384.940 Base-Backbone interact. energy: -0.357 local terms energy: -374.046879 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -116.855 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1265.737603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.737603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.342804 (E_RNA) where: Base-Base interactions energy: -893.274 where: short stacking energy: -368.894 Base-Backbone interact. energy: -0.842 local terms energy: -375.226471 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -71.771 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -110.577 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1242.167131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.167131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.199446 (E_RNA) where: Base-Base interactions energy: -887.513 where: short stacking energy: -357.096 Base-Backbone interact. energy: 1.232 local terms energy: -358.918548 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -68.398 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -106.932 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1216.179115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.179115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.806606 (E_RNA) where: Base-Base interactions energy: -866.606 where: short stacking energy: -348.175 Base-Backbone interact. energy: 0.415 local terms energy: -350.616415 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -100.480 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1154.362624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.362624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.336244 (E_RNA) where: Base-Base interactions energy: -838.732 where: short stacking energy: -350.585 Base-Backbone interact. energy: -0.046 local terms energy: -317.558021 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -93.182 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1113.030640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.030640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.825088 (E_RNA) where: Base-Base interactions energy: -799.522 where: short stacking energy: -315.253 Base-Backbone interact. energy: 0.007 local terms energy: -318.309692 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -93.715 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1107.785608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.747511 (E_RNA) where: Base-Base interactions energy: -787.707 where: short stacking energy: -311.259 Base-Backbone interact. energy: -2.004 local terms energy: -321.035755 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -89.603 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1046.040373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.040373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.686729 (E_RNA) where: Base-Base interactions energy: -763.066 where: short stacking energy: -302.405 Base-Backbone interact. energy: -0.121 local terms energy: -286.500014 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -68.922 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1004.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.094651 (E_RNA) where: Base-Base interactions energy: -713.836 where: short stacking energy: -291.856 Base-Backbone interact. energy: -3.115 local terms energy: -290.143801 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -83.021 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1003.488009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.488009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.437457 (E_RNA) where: Base-Base interactions energy: -729.012 where: short stacking energy: -280.600 Base-Backbone interact. energy: 0.021 local terms energy: -278.446511 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -72.934 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1295.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.094644 (E_RNA) where: Base-Base interactions energy: -906.217 where: short stacking energy: -372.015 Base-Backbone interact. energy: -0.460 local terms energy: -391.417071 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -71.403 flat angles C4'-P-C4' energy: -84.638 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -110.686 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1259.542664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.542664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.931622 (E_RNA) where: Base-Base interactions energy: -876.786 where: short stacking energy: -367.640 Base-Backbone interact. energy: -0.932 local terms energy: -382.213650 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -81.449 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -112.575 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1234.043295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.043295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.363395 (E_RNA) where: Base-Base interactions energy: -870.139 where: short stacking energy: -346.029 Base-Backbone interact. energy: -0.243 local terms energy: -365.981295 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -79.288 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -101.275 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1198.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.983794 (E_RNA) where: Base-Base interactions energy: -847.128 where: short stacking energy: -346.669 Base-Backbone interact. energy: -1.272 local terms energy: -351.584712 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -73.714 flat angles P-C4'-P energy: -55.792 tors. eta vs tors. theta energy: -103.122 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1155.533062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.533062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.428278 (E_RNA) where: Base-Base interactions energy: -822.329 where: short stacking energy: -334.467 Base-Backbone interact. energy: -0.406 local terms energy: -333.692568 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -107.144 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1084.882975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.882975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.090422 (E_RNA) where: Base-Base interactions energy: -757.422 where: short stacking energy: -307.985 Base-Backbone interact. energy: 0.716 local terms energy: -330.384837 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -90.188 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1081.832893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.832893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.524649 (E_RNA) where: Base-Base interactions energy: -791.845 where: short stacking energy: -309.389 Base-Backbone interact. energy: -1.148 local terms energy: -297.531896 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -77.686 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1050.808809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.808809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.630940 (E_RNA) where: Base-Base interactions energy: -747.458 where: short stacking energy: -303.667 Base-Backbone interact. energy: -0.112 local terms energy: -308.060708 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -81.610 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1054.627097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.627097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.132832 (E_RNA) where: Base-Base interactions energy: -795.994 where: short stacking energy: -301.467 Base-Backbone interact. energy: -2.141 local terms energy: -260.218378 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1007.381509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.381509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.099854 (E_RNA) where: Base-Base interactions energy: -732.196 where: short stacking energy: -280.368 Base-Backbone interact. energy: 0.279 local terms energy: -277.183248 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -85.356 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1296.830944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.830944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.300663 (E_RNA) where: Base-Base interactions energy: -898.994 where: short stacking energy: -380.078 Base-Backbone interact. energy: -0.385 local terms energy: -400.921891 where: bonds (distance) C4'-P energy: -73.929 bonds (distance) P-C4' energy: -69.521 flat angles C4'-P-C4' energy: -76.584 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -116.783 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1253.158009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.158009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.377229 (E_RNA) where: Base-Base interactions energy: -886.690 where: short stacking energy: -354.860 Base-Backbone interact. energy: -0.544 local terms energy: -368.143340 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -107.616 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1233.131918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.131918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.719659 (E_RNA) where: Base-Base interactions energy: -874.984 where: short stacking energy: -347.940 Base-Backbone interact. energy: -1.058 local terms energy: -357.678099 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -53.707 tors. eta vs tors. theta energy: -102.201 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1212.443949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.443949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.346962 (E_RNA) where: Base-Base interactions energy: -864.991 where: short stacking energy: -374.277 Base-Backbone interact. energy: -0.841 local terms energy: -347.514922 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -67.205 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -109.163 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1141.088234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.088234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.963750 (E_RNA) where: Base-Base interactions energy: -816.542 where: short stacking energy: -329.662 Base-Backbone interact. energy: -1.549 local terms energy: -326.873108 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1097.601130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.601130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.146891 (E_RNA) where: Base-Base interactions energy: -790.005 where: short stacking energy: -296.124 Base-Backbone interact. energy: 0.683 local terms energy: -313.825190 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1065.311229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.311229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.351540 (E_RNA) where: Base-Base interactions energy: -777.581 where: short stacking energy: -336.641 Base-Backbone interact. energy: -0.960 local terms energy: -297.810666 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -91.835 Dist. restrs. and SS energy: 11.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1045.598306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.598306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.017538 (E_RNA) where: Base-Base interactions energy: -766.408 where: short stacking energy: -307.132 Base-Backbone interact. energy: -0.376 local terms energy: -284.233556 where: bonds (distance) C4'-P energy: -64.963 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1056.845378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.845378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.763874 (E_RNA) where: Base-Base interactions energy: -744.252 where: short stacking energy: -292.818 Base-Backbone interact. energy: 0.257 local terms energy: -319.768989 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1002.232671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.232671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.311721 (E_RNA) where: Base-Base interactions energy: -716.657 where: short stacking energy: -282.983 Base-Backbone interact. energy: -1.327 local terms energy: -287.327752 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1309.697578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.697578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.569047 (E_RNA) where: Base-Base interactions energy: -919.308 where: short stacking energy: -375.798 Base-Backbone interact. energy: -0.706 local terms energy: -390.554702 where: bonds (distance) C4'-P energy: -71.801 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -113.651 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1248.496615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.496615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.415122 (E_RNA) where: Base-Base interactions energy: -892.509 where: short stacking energy: -375.119 Base-Backbone interact. energy: -0.390 local terms energy: -358.516200 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -103.805 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1223.237375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.237375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.260509 (E_RNA) where: Base-Base interactions energy: -870.754 where: short stacking energy: -363.586 Base-Backbone interact. energy: -1.223 local terms energy: -352.283685 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -56.034 tors. eta vs tors. theta energy: -100.907 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1218.222794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.796012 (E_RNA) where: Base-Base interactions energy: -844.021 where: short stacking energy: -353.058 Base-Backbone interact. energy: -1.514 local terms energy: -373.260542 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -109.798 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1158.740065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.740065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.515001 (E_RNA) where: Base-Base interactions energy: -827.935 where: short stacking energy: -332.017 Base-Backbone interact. energy: -1.311 local terms energy: -333.268561 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -100.035 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1155.937131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.937131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.824695 (E_RNA) where: Base-Base interactions energy: -822.802 where: short stacking energy: -339.356 Base-Backbone interact. energy: 1.390 local terms energy: -335.412365 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -100.270 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1091.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.540093 (E_RNA) where: Base-Base interactions energy: -796.642 where: short stacking energy: -319.116 Base-Backbone interact. energy: 0.921 local terms energy: -299.818559 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1063.412847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.412847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.558933 (E_RNA) where: Base-Base interactions energy: -782.668 where: short stacking energy: -290.121 Base-Backbone interact. energy: 0.191 local terms energy: -286.081239 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1045.853665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.853665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.999662 (E_RNA) where: Base-Base interactions energy: -757.633 where: short stacking energy: -297.026 Base-Backbone interact. energy: -0.112 local terms energy: -293.254244 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: 5.146 (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: 75 Temperature: 1.350000 Total energy: -1018.403027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.403027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.947937 (E_RNA) where: Base-Base interactions energy: -715.467 where: short stacking energy: -274.562 Base-Backbone interact. energy: 1.932 local terms energy: -310.412786 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -73.616 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1302.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.694045 (E_RNA) where: Base-Base interactions energy: -930.994 where: short stacking energy: -385.354 Base-Backbone interact. energy: -2.520 local terms energy: -371.180513 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -112.546 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1260.028738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.556479 (E_RNA) where: Base-Base interactions energy: -887.642 where: short stacking energy: -368.551 Base-Backbone interact. energy: -2.101 local terms energy: -372.814154 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -106.511 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1249.391863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.391863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.605440 (E_RNA) where: Base-Base interactions energy: -883.250 where: short stacking energy: -353.351 Base-Backbone interact. energy: -0.071 local terms energy: -367.284663 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -73.572 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -105.757 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1224.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.261406 (E_RNA) where: Base-Base interactions energy: -855.725 where: short stacking energy: -351.723 Base-Backbone interact. energy: -0.039 local terms energy: -370.497083 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -107.238 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1166.877825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.877825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.571992 (E_RNA) where: Base-Base interactions energy: -828.373 where: short stacking energy: -343.888 Base-Backbone interact. energy: -0.135 local terms energy: -341.064471 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -102.817 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1164.652946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.652946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.449503 (E_RNA) where: Base-Base interactions energy: -843.269 where: short stacking energy: -338.825 Base-Backbone interact. energy: -0.744 local terms energy: -321.436091 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -97.060 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1066.930907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.930907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.759636 (E_RNA) where: Base-Base interactions energy: -738.903 where: short stacking energy: -296.939 Base-Backbone interact. energy: -0.913 local terms energy: -331.944071 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -82.802 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: 76 Temperature: 1.250000 Total energy: -1057.782189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.782189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.641073 (E_RNA) where: Base-Base interactions energy: -755.508 where: short stacking energy: -294.927 Base-Backbone interact. energy: -1.064 local terms energy: -306.069651 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -79.981 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1066.523351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.523351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.677540 (E_RNA) where: Base-Base interactions energy: -777.359 where: short stacking energy: -287.260 Base-Backbone interact. energy: -0.705 local terms energy: -293.613586 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1013.546054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.546054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.090394 (E_RNA) where: Base-Base interactions energy: -745.685 where: short stacking energy: -298.033 Base-Backbone interact. energy: 3.438 local terms energy: -278.842761 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -62.793 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1286.142248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.142248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.233557 (E_RNA) where: Base-Base interactions energy: -901.563 where: short stacking energy: -375.739 Base-Backbone interact. energy: -1.840 local terms energy: -386.830332 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -112.511 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1261.817079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.817079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.581466 (E_RNA) where: Base-Base interactions energy: -899.331 where: short stacking energy: -372.161 Base-Backbone interact. energy: -0.455 local terms energy: -362.795376 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -58.405 tors. eta vs tors. theta energy: -110.992 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1249.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.906841 (E_RNA) where: Base-Base interactions energy: -872.133 where: short stacking energy: -354.235 Base-Backbone interact. energy: -0.003 local terms energy: -379.770768 where: bonds (distance) C4'-P energy: -70.968 bonds (distance) P-C4' energy: -73.662 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -107.391 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1219.545604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.545604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.499817 (E_RNA) where: Base-Base interactions energy: -854.901 where: short stacking energy: -365.749 Base-Backbone interact. energy: -1.295 local terms energy: -364.303619 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -108.915 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1173.371026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.371026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.761947 (E_RNA) where: Base-Base interactions energy: -862.424 where: short stacking energy: -342.904 Base-Backbone interact. energy: -0.299 local terms energy: -312.039224 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -100.355 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1154.796119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.796119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.053503 (E_RNA) where: Base-Base interactions energy: -818.070 where: short stacking energy: -329.697 Base-Backbone interact. energy: 0.255 local terms energy: -338.239001 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -94.657 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1079.111714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.111714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.865355 (E_RNA) where: Base-Base interactions energy: -760.681 where: short stacking energy: -303.726 Base-Backbone interact. energy: -1.209 local terms energy: -320.974891 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 3.754 (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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1082.133353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.133353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.861857 (E_RNA) where: Base-Base interactions energy: -798.519 where: short stacking energy: -299.088 Base-Backbone interact. energy: 0.573 local terms energy: -288.915277 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -88.724 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1019.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.992418 (E_RNA) where: Base-Base interactions energy: -730.328 where: short stacking energy: -297.789 Base-Backbone interact. energy: -0.948 local terms energy: -294.715987 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -87.334 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1036.678535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.678535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.910245 (E_RNA) where: Base-Base interactions energy: -745.937 where: short stacking energy: -302.052 Base-Backbone interact. energy: 2.451 local terms energy: -300.424620 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 7.232 (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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1292.154398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.154398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.514136 (E_RNA) where: Base-Base interactions energy: -916.311 where: short stacking energy: -374.133 Base-Backbone interact. energy: -0.618 local terms energy: -378.585151 where: bonds (distance) C4'-P energy: -70.579 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -113.669 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1244.964803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.964803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.645254 (E_RNA) where: Base-Base interactions energy: -877.635 where: short stacking energy: -353.544 Base-Backbone interact. energy: -0.557 local terms energy: -367.516959 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -106.483 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1246.236445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.236445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.440556 (E_RNA) where: Base-Base interactions energy: -894.157 where: short stacking energy: -368.568 Base-Backbone interact. energy: -0.315 local terms energy: -351.968421 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -109.143 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1216.088682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.088682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.617917 (E_RNA) where: Base-Base interactions energy: -874.445 where: short stacking energy: -359.292 Base-Backbone interact. energy: -1.190 local terms energy: -340.982482 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -77.906 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -100.618 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1186.996189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.996189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.837035 (E_RNA) where: Base-Base interactions energy: -849.161 where: short stacking energy: -337.603 Base-Backbone interact. energy: -0.136 local terms energy: -339.540009 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1157.000026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.000026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.173160 (E_RNA) where: Base-Base interactions energy: -842.574 where: short stacking energy: -332.544 Base-Backbone interact. energy: -1.259 local terms energy: -314.339875 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -99.168 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1038.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.303053 (E_RNA) where: Base-Base interactions energy: -760.457 where: short stacking energy: -304.037 Base-Backbone interact. energy: 5.282 local terms energy: -288.128671 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: 4.466 (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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1074.694612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.694612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.656616 (E_RNA) where: Base-Base interactions energy: -781.441 where: short stacking energy: -299.327 Base-Backbone interact. energy: -1.396 local terms energy: -295.820206 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -84.688 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1034.846359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.846359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.564044 (E_RNA) where: Base-Base interactions energy: -753.509 where: short stacking energy: -312.979 Base-Backbone interact. energy: 2.227 local terms energy: -293.282450 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1005.179927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.179927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.590640 (E_RNA) where: Base-Base interactions energy: -733.864 where: short stacking energy: -300.540 Base-Backbone interact. energy: -1.570 local terms energy: -275.156516 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -84.399 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1280.482498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.482498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.302748 (E_RNA) where: Base-Base interactions energy: -896.185 where: short stacking energy: -375.663 Base-Backbone interact. energy: -0.795 local terms energy: -386.322615 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -113.692 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1283.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.104049 (E_RNA) where: Base-Base interactions energy: -895.597 where: short stacking energy: -379.747 Base-Backbone interact. energy: -0.506 local terms energy: -389.000903 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -77.385 flat angles C4'-P-C4' energy: -80.886 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -111.188 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1230.724026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.724026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.376710 (E_RNA) where: Base-Base interactions energy: -863.236 where: short stacking energy: -356.423 Base-Backbone interact. energy: -0.440 local terms energy: -367.700767 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -54.465 tors. eta vs tors. theta energy: -110.714 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1204.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.051102 (E_RNA) where: Base-Base interactions energy: -839.536 where: short stacking energy: -347.137 Base-Backbone interact. energy: -0.969 local terms energy: -365.628706 where: bonds (distance) C4'-P energy: -74.593 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -79.264 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -101.800 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1144.610726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.610726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.625132 (E_RNA) where: Base-Base interactions energy: -814.682 where: short stacking energy: -337.957 Base-Backbone interact. energy: 1.707 local terms energy: -333.649605 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -98.430 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1159.880383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.880383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.758252 (E_RNA) where: Base-Base interactions energy: -830.531 where: short stacking energy: -336.899 Base-Backbone interact. energy: -0.298 local terms energy: -331.929699 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -90.957 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1085.564141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.564141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.823379 (E_RNA) where: Base-Base interactions energy: -777.494 where: short stacking energy: -311.858 Base-Backbone interact. energy: -2.176 local terms energy: -312.152785 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -88.722 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1041.304719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.304719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.810898 (E_RNA) where: Base-Base interactions energy: -755.491 where: short stacking energy: -294.389 Base-Backbone interact. energy: 0.429 local terms energy: -290.748976 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1055.989335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.989335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.549548 (E_RNA) where: Base-Base interactions energy: -773.683 where: short stacking energy: -300.945 Base-Backbone interact. energy: 2.338 local terms energy: -289.204503 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -83.739 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1007.483863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.483863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.660537 (E_RNA) where: Base-Base interactions energy: -730.116 where: short stacking energy: -278.277 Base-Backbone interact. energy: -0.268 local terms energy: -282.276560 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1279.924512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.924512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.954864 (E_RNA) where: Base-Base interactions energy: -900.637 where: short stacking energy: -378.174 Base-Backbone interact. energy: -0.292 local terms energy: -381.026383 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -86.419 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -112.146 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: 80 Temperature: 0.950000 Total energy: -1271.097026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.097026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.172956 (E_RNA) where: Base-Base interactions energy: -893.284 where: short stacking energy: -378.043 Base-Backbone interact. energy: -0.313 local terms energy: -378.575560 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -121.084 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1239.651822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.651822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.402012 (E_RNA) where: Base-Base interactions energy: -876.642 where: short stacking energy: -370.086 Base-Backbone interact. energy: 1.308 local terms energy: -365.067488 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -108.839 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1207.815181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.815181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.910793 (E_RNA) where: Base-Base interactions energy: -834.027 where: short stacking energy: -354.725 Base-Backbone interact. energy: -0.889 local terms energy: -373.994525 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -76.500 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -104.533 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1164.336960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.336960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.017436 (E_RNA) where: Base-Base interactions energy: -820.340 where: short stacking energy: -328.458 Base-Backbone interact. energy: -0.459 local terms energy: -344.218194 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1151.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.074539 (E_RNA) where: Base-Base interactions energy: -821.754 where: short stacking energy: -327.688 Base-Backbone interact. energy: -0.846 local terms energy: -332.474018 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -73.485 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1091.828252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.828252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.603187 (E_RNA) where: Base-Base interactions energy: -780.470 where: short stacking energy: -316.653 Base-Backbone interact. energy: 1.052 local terms energy: -315.185134 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -93.462 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1060.484311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.254214 (E_RNA) where: Base-Base interactions energy: -759.277 where: short stacking energy: -307.377 Base-Backbone interact. energy: -1.877 local terms energy: -304.099711 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -80.398 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1010.387724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.387724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.468979 (E_RNA) where: Base-Base interactions energy: -731.560 where: short stacking energy: -286.488 Base-Backbone interact. energy: -1.124 local terms energy: -284.784546 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -87.691 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1014.483981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.483981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.178025 (E_RNA) where: Base-Base interactions energy: -747.473 where: short stacking energy: -279.736 Base-Backbone interact. energy: 2.729 local terms energy: -273.434541 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -79.847 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: 81 Temperature: 0.900000 Total energy: -1298.228875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.228875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.071493 (E_RNA) where: Base-Base interactions energy: -914.064 where: short stacking energy: -377.243 Base-Backbone interact. energy: -0.902 local terms energy: -385.105768 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -118.413 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1283.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.424895 (E_RNA) where: Base-Base interactions energy: -900.350 where: short stacking energy: -389.549 Base-Backbone interact. energy: -1.218 local terms energy: -382.856263 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1247.355038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.355038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.128006 (E_RNA) where: Base-Base interactions energy: -890.055 where: short stacking energy: -370.755 Base-Backbone interact. energy: -0.589 local terms energy: -357.484024 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -106.991 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1196.128470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.128470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.927810 (E_RNA) where: Base-Base interactions energy: -860.679 where: short stacking energy: -364.618 Base-Backbone interact. energy: -2.234 local terms energy: -334.014814 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -74.895 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -102.733 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1200.317153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.976086 (E_RNA) where: Base-Base interactions energy: -854.776 where: short stacking energy: -337.338 Base-Backbone interact. energy: -0.787 local terms energy: -345.413033 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -77.501 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -104.724 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1180.599473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.599473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.575990 (E_RNA) where: Base-Base interactions energy: -847.225 where: short stacking energy: -341.054 Base-Backbone interact. energy: 0.124 local terms energy: -336.475433 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -100.967 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1102.262643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.262643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.640828 (E_RNA) where: Base-Base interactions energy: -782.372 where: short stacking energy: -313.259 Base-Backbone interact. energy: -2.192 local terms energy: -321.076689 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -71.478 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -90.751 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1057.120654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.120654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.950852 (E_RNA) where: Base-Base interactions energy: -761.648 where: short stacking energy: -298.526 Base-Backbone interact. energy: -1.261 local terms energy: -303.042733 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1006.288352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.288352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.685820 (E_RNA) where: Base-Base interactions energy: -720.625 where: short stacking energy: -265.443 Base-Backbone interact. energy: -2.081 local terms energy: -288.980143 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1042.597526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.597526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.936697 (E_RNA) where: Base-Base interactions energy: -746.709 where: short stacking energy: -288.568 Base-Backbone interact. energy: -0.946 local terms energy: -303.281321 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -66.526 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -81.766 Dist. restrs. and SS energy: 8.339 (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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1293.034301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.034301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.894145 (E_RNA) where: Base-Base interactions energy: -912.425 where: short stacking energy: -392.877 Base-Backbone interact. energy: -0.390 local terms energy: -382.079773 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -77.307 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -115.492 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1278.427342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.427342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.292312 (E_RNA) where: Base-Base interactions energy: -910.126 where: short stacking energy: -386.982 Base-Backbone interact. energy: -0.344 local terms energy: -368.822200 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -113.510 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1238.776090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.776090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.442453 (E_RNA) where: Base-Base interactions energy: -885.612 where: short stacking energy: -358.271 Base-Backbone interact. energy: 0.768 local terms energy: -357.598601 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -105.659 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1196.588941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.588941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.206194 (E_RNA) where: Base-Base interactions energy: -862.800 where: short stacking energy: -349.653 Base-Backbone interact. energy: -1.196 local terms energy: -333.210014 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -98.294 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1205.351347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.351347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.166231 (E_RNA) where: Base-Base interactions energy: -850.828 where: short stacking energy: -347.276 Base-Backbone interact. energy: 0.214 local terms energy: -355.552562 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -76.774 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -109.258 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1175.811297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.811297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.596323 (E_RNA) where: Base-Base interactions energy: -831.565 where: short stacking energy: -342.232 Base-Backbone interact. energy: -0.683 local terms energy: -347.348561 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -106.689 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1071.573829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.573829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.720413 (E_RNA) where: Base-Base interactions energy: -754.873 where: short stacking energy: -294.985 Base-Backbone interact. energy: 2.521 local terms energy: -326.367942 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -84.111 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1028.303070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.303070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.401826 (E_RNA) where: Base-Base interactions energy: -758.241 where: short stacking energy: -285.401 Base-Backbone interact. energy: -0.921 local terms energy: -276.240165 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1039.605983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.605983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.716628 (E_RNA) where: Base-Base interactions energy: -755.382 where: short stacking energy: -302.174 Base-Backbone interact. energy: 0.014 local terms energy: -289.348755 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -88.125 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -981.253864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.253864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.177028 (E_RNA) where: Base-Base interactions energy: -711.024 where: short stacking energy: -274.260 Base-Backbone interact. energy: -0.640 local terms energy: -277.512655 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1281.321845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.321845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.710457 (E_RNA) where: Base-Base interactions energy: -912.415 where: short stacking energy: -388.428 Base-Backbone interact. energy: -0.082 local terms energy: -372.213450 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -111.136 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1286.520597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.520597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.187104 (E_RNA) where: Base-Base interactions energy: -904.202 where: short stacking energy: -374.696 Base-Backbone interact. energy: 0.402 local terms energy: -383.387001 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -76.727 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -117.624 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1239.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.137686 (E_RNA) where: Base-Base interactions energy: -863.822 where: short stacking energy: -349.148 Base-Backbone interact. energy: -0.465 local terms energy: -377.851268 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -59.567 tors. eta vs tors. theta energy: -109.297 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1205.374680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.374680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.967617 (E_RNA) where: Base-Base interactions energy: -838.054 where: short stacking energy: -352.945 Base-Backbone interact. energy: -1.675 local terms energy: -366.238376 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -106.212 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1189.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.916677 (E_RNA) where: Base-Base interactions energy: -846.482 where: short stacking energy: -343.894 Base-Backbone interact. energy: -0.481 local terms energy: -343.953829 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -75.768 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -102.395 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1147.088810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.088810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.885430 (E_RNA) where: Base-Base interactions energy: -844.830 where: short stacking energy: -349.953 Base-Backbone interact. energy: -1.525 local terms energy: -301.530340 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -93.766 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1066.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.486889 (E_RNA) where: Base-Base interactions energy: -765.033 where: short stacking energy: -314.355 Base-Backbone interact. energy: -1.020 local terms energy: -306.434160 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -87.106 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1066.343935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.444408 (E_RNA) where: Base-Base interactions energy: -764.916 where: short stacking energy: -295.839 Base-Backbone interact. energy: -0.251 local terms energy: -305.276752 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -86.949 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1021.998991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.998991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.272084 (E_RNA) where: Base-Base interactions energy: -739.909 where: short stacking energy: -273.024 Base-Backbone interact. energy: 2.090 local terms energy: -288.452977 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -79.766 Dist. restrs. and SS energy: 4.273 (S_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: 83 Temperature: 1.350000 Total energy: -984.310262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.310262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.621343 (E_RNA) where: Base-Base interactions energy: -709.740 where: short stacking energy: -270.946 Base-Backbone interact. energy: 1.394 local terms energy: -281.275781 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1283.486131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.486131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.983766 (E_RNA) where: Base-Base interactions energy: -905.677 where: short stacking energy: -390.712 Base-Backbone interact. energy: -0.283 local terms energy: -378.023440 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -114.747 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1255.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.628884 (E_RNA) where: Base-Base interactions energy: -891.794 where: short stacking energy: -369.398 Base-Backbone interact. energy: -0.694 local terms energy: -365.140921 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -111.794 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1243.180755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.180755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.878725 (E_RNA) where: Base-Base interactions energy: -893.544 where: short stacking energy: -375.974 Base-Backbone interact. energy: -1.285 local terms energy: -349.049987 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -112.789 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1225.096953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.096953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.255978 (E_RNA) where: Base-Base interactions energy: -864.259 where: short stacking energy: -356.188 Base-Backbone interact. energy: -0.457 local terms energy: -363.540454 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -108.170 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1174.311625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.311625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.053393 (E_RNA) where: Base-Base interactions energy: -825.881 where: short stacking energy: -336.422 Base-Backbone interact. energy: -0.515 local terms energy: -348.656806 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -101.252 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1152.812007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.700520 (E_RNA) where: Base-Base interactions energy: -824.177 where: short stacking energy: -322.629 Base-Backbone interact. energy: -0.445 local terms energy: -329.078331 where: bonds (distance) C4'-P energy: -68.627 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -98.803 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1079.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.617232 (E_RNA) where: Base-Base interactions energy: -773.807 where: short stacking energy: -308.204 Base-Backbone interact. energy: -0.970 local terms energy: -313.126627 where: bonds (distance) C4'-P energy: -66.091 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1076.012108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.012108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.487456 (E_RNA) where: Base-Base interactions energy: -775.560 where: short stacking energy: -301.342 Base-Backbone interact. energy: -2.190 local terms energy: -303.736717 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -80.467 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1039.006105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.006105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.931665 (E_RNA) where: Base-Base interactions energy: -756.959 where: short stacking energy: -292.650 Base-Backbone interact. energy: 0.641 local terms energy: -287.613327 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -83.077 Dist. restrs. and SS energy: 4.926 (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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -970.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.474175 (E_RNA) where: Base-Base interactions energy: -690.334 where: short stacking energy: -268.519 Base-Backbone interact. energy: -2.553 local terms energy: -281.586943 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1302.596171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.596171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.843515 (E_RNA) where: Base-Base interactions energy: -926.829 where: short stacking energy: -391.774 Base-Backbone interact. energy: -1.269 local terms energy: -374.745142 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -112.379 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1249.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.110521 (E_RNA) where: Base-Base interactions energy: -876.809 where: short stacking energy: -367.113 Base-Backbone interact. energy: -1.553 local terms energy: -373.748469 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -59.060 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1242.869507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.869507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.250054 (E_RNA) where: Base-Base interactions energy: -876.364 where: short stacking energy: -357.850 Base-Backbone interact. energy: -1.752 local terms energy: -367.134754 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -71.461 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -110.751 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1217.098819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.098819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.183024 (E_RNA) where: Base-Base interactions energy: -866.782 where: short stacking energy: -362.970 Base-Backbone interact. energy: -0.583 local terms energy: -350.818127 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -107.481 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1178.053047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.744030 (E_RNA) where: Base-Base interactions energy: -845.070 where: short stacking energy: -334.892 Base-Backbone interact. energy: 1.583 local terms energy: -337.006695 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -100.840 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1196.932814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.932814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.440285 (E_RNA) where: Base-Base interactions energy: -849.535 where: short stacking energy: -350.806 Base-Backbone interact. energy: -0.965 local terms energy: -349.144161 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -99.688 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1073.807654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.807654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.739346 (E_RNA) where: Base-Base interactions energy: -772.063 where: short stacking energy: -298.186 Base-Backbone interact. energy: -2.754 local terms energy: -304.923175 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -80.823 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1065.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.038742 (E_RNA) where: Base-Base interactions energy: -777.467 where: short stacking energy: -307.391 Base-Backbone interact. energy: -2.737 local terms energy: -290.834888 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -81.656 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1003.612926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.612926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.600518 (E_RNA) where: Base-Base interactions energy: -724.542 where: short stacking energy: -281.852 Base-Backbone interact. energy: 2.760 local terms energy: -292.818149 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -68.301 Dist. restrs. and SS energy: 10.988 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -973.796861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.796861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.626020 (E_RNA) where: Base-Base interactions energy: -714.482 where: short stacking energy: -287.695 Base-Backbone interact. energy: -0.656 local terms energy: -264.487579 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: 5.829 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1295.227078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.227078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.346806 (E_RNA) where: Base-Base interactions energy: -906.143 where: short stacking energy: -385.272 Base-Backbone interact. energy: -0.154 local terms energy: -392.050138 where: bonds (distance) C4'-P energy: -77.889 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -111.846 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1264.530850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.530850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.049018 (E_RNA) where: Base-Base interactions energy: -892.533 where: short stacking energy: -356.356 Base-Backbone interact. energy: -1.888 local terms energy: -372.627305 where: bonds (distance) C4'-P energy: -69.702 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -79.173 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -108.847 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1236.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.073423 (E_RNA) where: Base-Base interactions energy: -875.936 where: short stacking energy: -365.188 Base-Backbone interact. energy: -0.323 local terms energy: -363.814200 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -106.593 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1215.810842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.810842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.690779 (E_RNA) where: Base-Base interactions energy: -870.202 where: short stacking energy: -354.050 Base-Backbone interact. energy: -0.745 local terms energy: -345.743647 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -106.104 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1202.359555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.359555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.184748 (E_RNA) where: Base-Base interactions energy: -847.990 where: short stacking energy: -349.783 Base-Backbone interact. energy: -0.897 local terms energy: -354.297736 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -73.660 flat angles P-C4'-P energy: -55.830 tors. eta vs tors. theta energy: -113.500 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1191.922820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.702864 (E_RNA) where: Base-Base interactions energy: -834.534 where: short stacking energy: -324.359 Base-Backbone interact. energy: -2.216 local terms energy: -355.952707 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -98.174 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1114.622767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.622767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.949251 (E_RNA) where: Base-Base interactions energy: -779.442 where: short stacking energy: -321.118 Base-Backbone interact. energy: 1.970 local terms energy: -339.477417 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -94.458 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1070.423450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.423450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.052922 (E_RNA) where: Base-Base interactions energy: -768.287 where: short stacking energy: -306.857 Base-Backbone interact. energy: -1.638 local terms energy: -305.128336 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -87.141 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -992.790862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.790862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.024858 (E_RNA) where: Base-Base interactions energy: -722.012 where: short stacking energy: -297.176 Base-Backbone interact. energy: -1.438 local terms energy: -277.574368 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -75.212 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1019.300076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.300076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.272527 (E_RNA) where: Base-Base interactions energy: -737.505 where: short stacking energy: -298.864 Base-Backbone interact. energy: -0.392 local terms energy: -284.375776 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1285.611680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.611680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.227369 (E_RNA) where: Base-Base interactions energy: -919.120 where: short stacking energy: -386.673 Base-Backbone interact. energy: 0.157 local terms energy: -369.264548 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -114.121 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1257.705245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.705245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.468419 (E_RNA) where: Base-Base interactions energy: -892.706 where: short stacking energy: -357.338 Base-Backbone interact. energy: -0.804 local terms energy: -366.959217 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -52.415 tors. eta vs tors. theta energy: -106.923 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1229.557272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.557272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.828147 (E_RNA) where: Base-Base interactions energy: -873.489 where: short stacking energy: -362.646 Base-Backbone interact. energy: -0.280 local terms energy: -356.058979 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -103.718 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1233.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.838929 (E_RNA) where: Base-Base interactions energy: -879.072 where: short stacking energy: -368.395 Base-Backbone interact. energy: -0.203 local terms energy: -356.597153 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -57.298 tors. eta vs tors. theta energy: -106.706 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1182.411415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.411415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.899284 (E_RNA) where: Base-Base interactions energy: -831.925 where: short stacking energy: -336.179 Base-Backbone interact. energy: -0.530 local terms energy: -350.444269 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -78.228 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -99.161 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1178.768163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.768163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.838848 (E_RNA) where: Base-Base interactions energy: -824.795 where: short stacking energy: -337.542 Base-Backbone interact. energy: -1.008 local terms energy: -354.874722 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -104.942 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1094.873662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.196780 (E_RNA) where: Base-Base interactions energy: -782.231 where: short stacking energy: -309.365 Base-Backbone interact. energy: -2.115 local terms energy: -311.851341 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1018.783123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.783123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.604997 (E_RNA) where: Base-Base interactions energy: -727.106 where: short stacking energy: -281.150 Base-Backbone interact. energy: -0.395 local terms energy: -302.103255 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1040.018190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.018190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.734140 (E_RNA) where: Base-Base interactions energy: -749.406 where: short stacking energy: -291.405 Base-Backbone interact. energy: -0.717 local terms energy: -299.611467 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -66.659 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -84.238 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1018.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.519089 (E_RNA) where: Base-Base interactions energy: -746.572 where: short stacking energy: -294.368 Base-Backbone interact. energy: 1.597 local terms energy: -277.543662 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1302.066548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.066548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.492584 (E_RNA) where: Base-Base interactions energy: -915.316 where: short stacking energy: -373.866 Base-Backbone interact. energy: -1.269 local terms energy: -387.907759 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -76.003 flat angles C4'-P-C4' energy: -75.208 flat angles P-C4'-P energy: -58.865 tors. eta vs tors. theta energy: -106.504 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1266.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.993950 (E_RNA) where: Base-Base interactions energy: -898.464 where: short stacking energy: -371.824 Base-Backbone interact. energy: -1.042 local terms energy: -370.488254 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -113.029 Dist. restrs. and SS energy: 3.422 (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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1214.725053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.725053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.720222 (E_RNA) where: Base-Base interactions energy: -855.513 where: short stacking energy: -347.081 Base-Backbone interact. energy: -0.321 local terms energy: -359.885954 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -112.050 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1234.994443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.994443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.890508 (E_RNA) where: Base-Base interactions energy: -868.641 where: short stacking energy: -378.395 Base-Backbone interact. energy: -0.514 local terms energy: -366.735388 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -57.340 tors. eta vs tors. theta energy: -106.353 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1196.036003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.036003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.993911 (E_RNA) where: Base-Base interactions energy: -860.006 where: short stacking energy: -343.419 Base-Backbone interact. energy: -1.163 local terms energy: -337.825434 where: bonds (distance) C4'-P energy: -66.089 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1167.191483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.191483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.451498 (E_RNA) where: Base-Base interactions energy: -823.799 where: short stacking energy: -322.747 Base-Backbone interact. energy: -1.625 local terms energy: -343.027460 where: bonds (distance) C4'-P energy: -66.484 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -102.422 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1090.828772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.828772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.973825 (E_RNA) where: Base-Base interactions energy: -788.789 where: short stacking energy: -311.665 Base-Backbone interact. energy: -0.299 local terms energy: -305.886070 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -84.036 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1044.949073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.949073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.497355 (E_RNA) where: Base-Base interactions energy: -762.864 where: short stacking energy: -289.851 Base-Backbone interact. energy: -0.458 local terms energy: -286.175724 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -69.725 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1043.167433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.167433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.329188 (E_RNA) where: Base-Base interactions energy: -752.481 where: short stacking energy: -295.598 Base-Backbone interact. energy: 0.844 local terms energy: -297.691713 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -80.515 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1001.169200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.169200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.761893 (E_RNA) where: Base-Base interactions energy: -757.474 where: short stacking energy: -297.834 Base-Backbone interact. energy: 1.895 local terms energy: -250.183520 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: 4.593 (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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1270.396048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.396048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.634382 (E_RNA) where: Base-Base interactions energy: -887.813 where: short stacking energy: -367.463 Base-Backbone interact. energy: 0.112 local terms energy: -384.933300 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -82.660 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -102.811 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1283.335360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.335360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.460556 (E_RNA) where: Base-Base interactions energy: -893.420 where: short stacking energy: -376.332 Base-Backbone interact. energy: 1.120 local terms energy: -393.161200 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -113.329 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1228.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.722598 (E_RNA) where: Base-Base interactions energy: -842.802 where: short stacking energy: -358.156 Base-Backbone interact. energy: -1.653 local terms energy: -384.267437 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -69.154 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -109.868 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: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1219.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.216807 (E_RNA) where: Base-Base interactions energy: -850.833 where: short stacking energy: -356.774 Base-Backbone interact. energy: 1.745 local terms energy: -372.128838 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -107.227 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1199.636856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.636856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.327283 (E_RNA) where: Base-Base interactions energy: -837.429 where: short stacking energy: -341.577 Base-Backbone interact. energy: 1.643 local terms energy: -364.541895 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -59.933 tors. eta vs tors. theta energy: -108.055 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1190.330779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.330779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.294831 (E_RNA) where: Base-Base interactions energy: -857.070 where: short stacking energy: -354.251 Base-Backbone interact. energy: -1.039 local terms energy: -333.185667 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -103.161 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1066.140567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.404534 (E_RNA) where: Base-Base interactions energy: -753.399 where: short stacking energy: -300.896 Base-Backbone interact. energy: -1.144 local terms energy: -317.861599 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: 6.264 (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: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1066.164245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.164245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.650946 (E_RNA) where: Base-Base interactions energy: -769.026 where: short stacking energy: -284.086 Base-Backbone interact. energy: -1.752 local terms energy: -298.872767 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1025.304912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.304912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.616738 (E_RNA) where: Base-Base interactions energy: -742.141 where: short stacking energy: -290.752 Base-Backbone interact. energy: 0.103 local terms energy: -288.578247 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -80.677 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1015.995134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.995134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.725873 (E_RNA) where: Base-Base interactions energy: -727.940 where: short stacking energy: -286.951 Base-Backbone interact. energy: 3.463 local terms energy: -294.248935 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -80.423 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1288.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.581712 (E_RNA) where: Base-Base interactions energy: -921.671 where: short stacking energy: -393.069 Base-Backbone interact. energy: -0.199 local terms energy: -370.711076 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -115.395 Dist. restrs. and SS energy: 3.601 (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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1249.978327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.949014 (E_RNA) where: Base-Base interactions energy: -881.567 where: short stacking energy: -358.300 Base-Backbone interact. energy: 0.266 local terms energy: -370.647473 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -80.052 flat angles P-C4'-P energy: -61.011 tors. eta vs tors. theta energy: -99.253 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: 90 Temperature: 1.000000 Total energy: -1227.395853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.395853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.310642 (E_RNA) where: Base-Base interactions energy: -868.054 where: short stacking energy: -356.077 Base-Backbone interact. energy: -1.340 local terms energy: -358.917192 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -105.098 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1227.749119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.749119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.730149 (E_RNA) where: Base-Base interactions energy: -879.199 where: short stacking energy: -371.097 Base-Backbone interact. energy: 2.477 local terms energy: -355.007940 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -110.090 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1196.587750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.587750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.736453 (E_RNA) where: Base-Base interactions energy: -846.924 where: short stacking energy: -348.447 Base-Backbone interact. energy: -0.277 local terms energy: -350.535181 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -56.204 tors. eta vs tors. theta energy: -104.123 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1166.336811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.336811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.244973 (E_RNA) where: Base-Base interactions energy: -835.950 where: short stacking energy: -345.897 Base-Backbone interact. energy: -0.243 local terms energy: -332.051514 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -80.456 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -100.039 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1078.796249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.796249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.181354 (E_RNA) where: Base-Base interactions energy: -774.849 where: short stacking energy: -313.550 Base-Backbone interact. energy: 1.115 local terms energy: -310.447462 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -81.751 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1063.078646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.078646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.910281 (E_RNA) where: Base-Base interactions energy: -749.758 where: short stacking energy: -305.434 Base-Backbone interact. energy: 0.069 local terms energy: -318.221407 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -86.625 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1014.569792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.569792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.738673 (E_RNA) where: Base-Base interactions energy: -747.131 where: short stacking energy: -282.286 Base-Backbone interact. energy: -0.547 local terms energy: -270.647222 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -981.928721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.928721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.700554 (E_RNA) where: Base-Base interactions energy: -722.792 where: short stacking energy: -275.455 Base-Backbone interact. energy: 1.107 local terms energy: -269.016334 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1299.726780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.726780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.947710 (E_RNA) where: Base-Base interactions energy: -900.302 where: short stacking energy: -383.849 Base-Backbone interact. energy: -1.522 local terms energy: -400.123366 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -76.519 flat angles C4'-P-C4' energy: -81.646 flat angles P-C4'-P energy: -64.213 tors. eta vs tors. theta energy: -118.626 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1266.490199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.490199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.724355 (E_RNA) where: Base-Base interactions energy: -903.291 where: short stacking energy: -367.778 Base-Backbone interact. energy: -0.485 local terms energy: -364.948636 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -98.220 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: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1243.208193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.208193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.278419 (E_RNA) where: Base-Base interactions energy: -894.729 where: short stacking energy: -361.808 Base-Backbone interact. energy: 0.220 local terms energy: -349.769252 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1232.569847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.569847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.780677 (E_RNA) where: Base-Base interactions energy: -873.378 where: short stacking energy: -352.548 Base-Backbone interact. energy: -0.755 local terms energy: -360.648177 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -72.128 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -105.627 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1207.231421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.231421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.052006 (E_RNA) where: Base-Base interactions energy: -856.328 where: short stacking energy: -356.688 Base-Backbone interact. energy: 0.104 local terms energy: -351.827511 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -57.540 tors. eta vs tors. theta energy: -109.486 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1146.819178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.819178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.679972 (E_RNA) where: Base-Base interactions energy: -823.010 where: short stacking energy: -324.919 Base-Backbone interact. energy: -0.832 local terms energy: -325.837745 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -95.845 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1083.554271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.554271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.011267 (E_RNA) where: Base-Base interactions energy: -773.462 where: short stacking energy: -297.106 Base-Backbone interact. energy: -0.780 local terms energy: -311.769018 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -91.080 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1043.177615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.177615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.030140 (E_RNA) where: Base-Base interactions energy: -732.585 where: short stacking energy: -285.879 Base-Backbone interact. energy: -1.357 local terms energy: -311.088524 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1083.582146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.582146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.620583 (E_RNA) where: Base-Base interactions energy: -788.399 where: short stacking energy: -307.050 Base-Backbone interact. energy: -0.939 local terms energy: -298.283154 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1014.703685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.703685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.040854 (E_RNA) where: Base-Base interactions energy: -726.160 where: short stacking energy: -291.839 Base-Backbone interact. energy: -0.406 local terms energy: -290.473979 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1298.507908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.507908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.724706 (E_RNA) where: Base-Base interactions energy: -914.893 where: short stacking energy: -385.393 Base-Backbone interact. energy: 2.194 local terms energy: -390.025566 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -76.497 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -116.560 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1266.936447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.936447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.078601 (E_RNA) where: Base-Base interactions energy: -892.433 where: short stacking energy: -373.067 Base-Backbone interact. energy: 1.184 local terms energy: -378.829782 where: bonds (distance) C4'-P energy: -67.955 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -58.594 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1241.387917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.924519 (E_RNA) where: Base-Base interactions energy: -879.631 where: short stacking energy: -377.887 Base-Backbone interact. energy: -0.051 local terms energy: -362.806065 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -74.379 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -111.263 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1213.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.098749 (E_RNA) where: Base-Base interactions energy: -851.526 where: short stacking energy: -354.101 Base-Backbone interact. energy: -1.100 local terms energy: -361.472313 where: bonds (distance) C4'-P energy: -69.118 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -72.328 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1186.979528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.248759 (E_RNA) where: Base-Base interactions energy: -837.816 where: short stacking energy: -328.496 Base-Backbone interact. energy: -0.998 local terms energy: -351.435143 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -73.932 flat angles C4'-P-C4' energy: -75.108 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -96.874 Dist. restrs. and SS energy: 3.269 (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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1165.458437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.458437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.728168 (E_RNA) where: Base-Base interactions energy: -823.212 where: short stacking energy: -339.081 Base-Backbone interact. energy: -2.050 local terms energy: -341.564213 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -75.387 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -102.843 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1098.172233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.852144 (E_RNA) where: Base-Base interactions energy: -797.511 where: short stacking energy: -312.019 Base-Backbone interact. energy: -0.900 local terms energy: -302.440730 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -85.183 Dist. restrs. and SS energy: 2.680 (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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1078.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.912618 (E_RNA) where: Base-Base interactions energy: -771.472 where: short stacking energy: -309.272 Base-Backbone interact. energy: -0.702 local terms energy: -310.738939 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -74.415 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1027.937925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.937925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.489508 (E_RNA) where: Base-Base interactions energy: -724.308 where: short stacking energy: -302.301 Base-Backbone interact. energy: -0.500 local terms energy: -306.681024 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -80.556 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1044.092259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.092259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.131974 (E_RNA) where: Base-Base interactions energy: -751.095 where: short stacking energy: -278.436 Base-Backbone interact. energy: -2.989 local terms energy: -292.048039 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1293.152793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.152793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.840653 (E_RNA) where: Base-Base interactions energy: -909.970 where: short stacking energy: -374.971 Base-Backbone interact. energy: -0.510 local terms energy: -386.360277 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -79.501 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -116.081 Dist. restrs. and SS energy: 3.688 (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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1273.168163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.168163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.343578 (E_RNA) where: Base-Base interactions energy: -909.357 where: short stacking energy: -377.451 Base-Backbone interact. energy: -0.810 local terms energy: -365.177124 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -57.842 tors. eta vs tors. theta energy: -110.774 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1239.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.356219 (E_RNA) where: Base-Base interactions energy: -884.249 where: short stacking energy: -371.362 Base-Backbone interact. energy: -0.529 local terms energy: -355.578144 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -107.353 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1227.334199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.334199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.400599 (E_RNA) where: Base-Base interactions energy: -872.843 where: short stacking energy: -355.069 Base-Backbone interact. energy: -0.463 local terms energy: -355.095202 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -56.498 tors. eta vs tors. theta energy: -104.307 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1195.281178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.536889 (E_RNA) where: Base-Base interactions energy: -855.674 where: short stacking energy: -338.871 Base-Backbone interact. energy: 0.290 local terms energy: -343.153221 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -104.196 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1181.127494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.127494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.479264 (E_RNA) where: Base-Base interactions energy: -832.526 where: short stacking energy: -327.620 Base-Backbone interact. energy: 1.859 local terms energy: -351.812414 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -104.821 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1054.903278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.903278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.254285 (E_RNA) where: Base-Base interactions energy: -759.744 where: short stacking energy: -300.589 Base-Backbone interact. energy: 1.380 local terms energy: -301.890240 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -79.310 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: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1024.316117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.316117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.240559 (E_RNA) where: Base-Base interactions energy: -740.895 where: short stacking energy: -279.094 Base-Backbone interact. energy: -1.474 local terms energy: -287.871347 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -77.980 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: 93 Temperature: 1.300000 Total energy: -1064.690291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.439308 (E_RNA) where: Base-Base interactions energy: -772.446 where: short stacking energy: -307.538 Base-Backbone interact. energy: 0.131 local terms energy: -295.124131 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -70.390 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -83.557 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1011.779553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.779553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.315987 (E_RNA) where: Base-Base interactions energy: -735.753 where: short stacking energy: -274.313 Base-Backbone interact. energy: -1.544 local terms energy: -281.019034 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 6.536 (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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1291.113258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.113258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.599837 (E_RNA) where: Base-Base interactions energy: -909.627 where: short stacking energy: -380.326 Base-Backbone interact. energy: 1.553 local terms energy: -383.525892 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -69.723 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -109.902 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1272.322470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.322470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.469022 (E_RNA) where: Base-Base interactions energy: -901.330 where: short stacking energy: -369.302 Base-Backbone interact. energy: -1.592 local terms energy: -373.547025 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -70.897 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -112.791 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1244.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.384755 (E_RNA) where: Base-Base interactions energy: -879.932 where: short stacking energy: -364.933 Base-Backbone interact. energy: -1.075 local terms energy: -363.378137 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -108.713 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1216.691181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.691181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.055312 (E_RNA) where: Base-Base interactions energy: -861.763 where: short stacking energy: -350.102 Base-Backbone interact. energy: 1.101 local terms energy: -356.393092 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -100.996 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1189.295512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.295512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.845331 (E_RNA) where: Base-Base interactions energy: -835.763 where: short stacking energy: -344.144 Base-Backbone interact. energy: 0.816 local terms energy: -358.899274 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1182.650644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.650644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.983176 (E_RNA) where: Base-Base interactions energy: -851.202 where: short stacking energy: -340.010 Base-Backbone interact. energy: -0.977 local terms energy: -331.805024 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -94.582 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1076.942593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.942593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.956505 (E_RNA) where: Base-Base interactions energy: -762.925 where: short stacking energy: -304.679 Base-Backbone interact. energy: -0.896 local terms energy: -315.135604 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -70.588 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -81.167 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1041.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.421661 (E_RNA) where: Base-Base interactions energy: -756.923 where: short stacking energy: -307.057 Base-Backbone interact. energy: -0.177 local terms energy: -289.321792 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: 4.622 (S_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: 94 Temperature: 1.300000 Total energy: -1050.452450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.452450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.233229 (E_RNA) where: Base-Base interactions energy: -776.819 where: short stacking energy: -307.162 Base-Backbone interact. energy: -1.279 local terms energy: -276.135502 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1042.163038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.163038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.176208 (E_RNA) where: Base-Base interactions energy: -749.226 where: short stacking energy: -299.568 Base-Backbone interact. energy: 2.319 local terms energy: -298.269028 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -83.782 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1291.368149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.368149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.631563 (E_RNA) where: Base-Base interactions energy: -902.187 where: short stacking energy: -382.991 Base-Backbone interact. energy: -2.115 local terms energy: -387.329049 where: bonds (distance) C4'-P energy: -68.781 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -117.431 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1276.780590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.780590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.238707 (E_RNA) where: Base-Base interactions energy: -900.079 where: short stacking energy: -386.512 Base-Backbone interact. energy: 2.665 local terms energy: -379.824024 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -118.759 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1237.198110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.198110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.221566 (E_RNA) where: Base-Base interactions energy: -885.674 where: short stacking energy: -361.468 Base-Backbone interact. energy: 1.390 local terms energy: -356.937107 where: bonds (distance) C4'-P energy: -71.860 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -100.229 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1194.364564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.364564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.139853 (E_RNA) where: Base-Base interactions energy: -853.408 where: short stacking energy: -354.164 Base-Backbone interact. energy: -0.698 local terms energy: -344.034697 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -103.458 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1180.950865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.950865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.790235 (E_RNA) where: Base-Base interactions energy: -829.636 where: short stacking energy: -329.417 Base-Backbone interact. energy: -3.385 local terms energy: -348.769654 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -100.931 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1181.064454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.064454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.670935 (E_RNA) where: Base-Base interactions energy: -848.410 where: short stacking energy: -347.510 Base-Backbone interact. energy: 0.630 local terms energy: -333.890140 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -95.388 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1092.600029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.600029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.006104 (E_RNA) where: Base-Base interactions energy: -775.755 where: short stacking energy: -310.594 Base-Backbone interact. energy: -0.978 local terms energy: -318.272453 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1090.942153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.942153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.263584 (E_RNA) where: Base-Base interactions energy: -787.938 where: short stacking energy: -318.497 Base-Backbone interact. energy: -0.867 local terms energy: -308.457739 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -88.251 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1061.736177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.736177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.281995 (E_RNA) where: Base-Base interactions energy: -745.633 where: short stacking energy: -298.107 Base-Backbone interact. energy: -0.469 local terms energy: -322.180074 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -90.353 Dist. restrs. and SS energy: 6.546 (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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1017.242059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.242059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.873968 (E_RNA) where: Base-Base interactions energy: -740.661 where: short stacking energy: -286.625 Base-Backbone interact. energy: 1.390 local terms energy: -284.603277 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1277.264702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.264702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.853057 (E_RNA) where: Base-Base interactions energy: -908.149 where: short stacking energy: -376.278 Base-Backbone interact. energy: -0.872 local terms energy: -368.832342 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -78.038 flat angles P-C4'-P energy: -57.161 tors. eta vs tors. theta energy: -103.442 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1291.318960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.318960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.861620 (E_RNA) where: Base-Base interactions energy: -912.067 where: short stacking energy: -373.809 Base-Backbone interact. energy: 0.025 local terms energy: -379.819114 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -108.355 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1246.877044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.877044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.741192 (E_RNA) where: Base-Base interactions energy: -896.858 where: short stacking energy: -369.097 Base-Backbone interact. energy: -1.062 local terms energy: -351.820455 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -110.438 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1228.724290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.724290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.458996 (E_RNA) where: Base-Base interactions energy: -866.795 where: short stacking energy: -361.976 Base-Backbone interact. energy: 4.088 local terms energy: -366.751325 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -57.112 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1197.808396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.808396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.725690 (E_RNA) where: Base-Base interactions energy: -842.557 where: short stacking energy: -353.666 Base-Backbone interact. energy: -0.569 local terms energy: -355.599618 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -108.857 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1182.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.931175 (E_RNA) where: Base-Base interactions energy: -847.234 where: short stacking energy: -341.838 Base-Backbone interact. energy: 0.052 local terms energy: -335.749154 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -98.834 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1097.476009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.476009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.444944 (E_RNA) where: Base-Base interactions energy: -782.472 where: short stacking energy: -326.017 Base-Backbone interact. energy: 0.429 local terms energy: -317.402260 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -80.562 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1073.799901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.799901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.887949 (E_RNA) where: Base-Base interactions energy: -773.024 where: short stacking energy: -304.346 Base-Backbone interact. energy: -1.567 local terms energy: -309.296860 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -94.539 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1021.031791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.031791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.441945 (E_RNA) where: Base-Base interactions energy: -736.520 where: short stacking energy: -294.401 Base-Backbone interact. energy: 7.095 local terms energy: -296.017709 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -68.406 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1013.533584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.533584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.200611 (E_RNA) where: Base-Base interactions energy: -743.357 where: short stacking energy: -297.090 Base-Backbone interact. energy: -1.208 local terms energy: -276.635672 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1283.810657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.810657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.468939 (E_RNA) where: Base-Base interactions energy: -891.848 where: short stacking energy: -380.817 Base-Backbone interact. energy: -0.292 local terms energy: -394.241001 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -80.059 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -111.579 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1274.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.166751 (E_RNA) where: Base-Base interactions energy: -906.172 where: short stacking energy: -391.835 Base-Backbone interact. energy: -0.642 local terms energy: -368.352232 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -71.470 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -110.787 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1259.267141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.267141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.465096 (E_RNA) where: Base-Base interactions energy: -893.563 where: short stacking energy: -369.219 Base-Backbone interact. energy: -1.869 local terms energy: -367.033474 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -112.188 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1194.412400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.412400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.953457 (E_RNA) where: Base-Base interactions energy: -848.705 where: short stacking energy: -338.119 Base-Backbone interact. energy: -0.781 local terms energy: -347.467841 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -97.715 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1198.513523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.513523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.240786 (E_RNA) where: Base-Base interactions energy: -843.800 where: short stacking energy: -356.163 Base-Backbone interact. energy: -1.813 local terms energy: -353.627701 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -104.694 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1165.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.117636 (E_RNA) where: Base-Base interactions energy: -837.468 where: short stacking energy: -343.756 Base-Backbone interact. energy: -0.344 local terms energy: -328.305156 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -102.461 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1104.175680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.175680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.544003 (E_RNA) where: Base-Base interactions energy: -777.938 where: short stacking energy: -295.618 Base-Backbone interact. energy: -2.397 local terms energy: -326.208817 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -83.129 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1064.960619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.960619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.103730 (E_RNA) where: Base-Base interactions energy: -768.021 where: short stacking energy: -305.291 Base-Backbone interact. energy: -0.092 local terms energy: -298.990362 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -81.981 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1019.577000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.577000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.673139 (E_RNA) where: Base-Base interactions energy: -769.100 where: short stacking energy: -297.044 Base-Backbone interact. energy: -1.274 local terms energy: -259.298420 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1015.939995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.939995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.853469 (E_RNA) where: Base-Base interactions energy: -730.202 where: short stacking energy: -276.383 Base-Backbone interact. energy: 6.294 local terms energy: -296.945858 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -81.842 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1300.220167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.220167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.581491 (E_RNA) where: Base-Base interactions energy: -897.674 where: short stacking energy: -375.303 Base-Backbone interact. energy: 0.492 local terms energy: -403.399248 where: bonds (distance) C4'-P energy: -72.994 bonds (distance) P-C4' energy: -73.571 flat angles C4'-P-C4' energy: -80.344 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -117.638 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1265.797589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.797589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.165612 (E_RNA) where: Base-Base interactions energy: -878.734 where: short stacking energy: -369.720 Base-Backbone interact. energy: -0.098 local terms energy: -388.333699 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -71.998 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -54.252 tors. eta vs tors. theta energy: -113.428 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1248.012455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.012455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.865983 (E_RNA) where: Base-Base interactions energy: -874.505 where: short stacking energy: -358.454 Base-Backbone interact. energy: -2.126 local terms energy: -374.234615 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -110.478 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1217.227429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.227429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.291316 (E_RNA) where: Base-Base interactions energy: -885.628 where: short stacking energy: -374.368 Base-Backbone interact. energy: -0.151 local terms energy: -332.511974 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -112.673 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1193.200089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.200089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.938079 (E_RNA) where: Base-Base interactions energy: -841.428 where: short stacking energy: -343.945 Base-Backbone interact. energy: -0.538 local terms energy: -351.971639 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -102.462 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1175.682035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.682035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.489614 (E_RNA) where: Base-Base interactions energy: -843.796 where: short stacking energy: -344.081 Base-Backbone interact. energy: -0.406 local terms energy: -332.287048 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -78.597 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -103.587 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1069.374959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.374959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.465543 (E_RNA) where: Base-Base interactions energy: -752.653 where: short stacking energy: -300.918 Base-Backbone interact. energy: -0.628 local terms energy: -323.184816 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -60.093 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1060.479915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.479915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.276076 (E_RNA) where: Base-Base interactions energy: -757.008 where: short stacking energy: -306.827 Base-Backbone interact. energy: 1.805 local terms energy: -309.072860 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -71.316 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -87.490 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1018.750791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.750791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.469741 (E_RNA) where: Base-Base interactions energy: -757.191 where: short stacking energy: -304.060 Base-Backbone interact. energy: -2.197 local terms energy: -269.081875 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: 9.719 (S_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: 98 Temperature: 1.350000 Total energy: -985.960594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.960594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.719566 (E_RNA) where: Base-Base interactions energy: -709.416 where: short stacking energy: -267.048 Base-Backbone interact. energy: -0.697 local terms energy: -286.606995 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -83.399 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1324.403708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.403708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.699947 (E_RNA) where: Base-Base interactions energy: -929.878 where: short stacking energy: -388.765 Base-Backbone interact. energy: -0.775 local terms energy: -394.046652 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -109.670 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1249.336132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.336132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.682570 (E_RNA) where: Base-Base interactions energy: -880.659 where: short stacking energy: -378.415 Base-Backbone interact. energy: 0.397 local terms energy: -369.420791 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -71.430 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -114.780 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1251.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.839614 (E_RNA) where: Base-Base interactions energy: -884.418 where: short stacking energy: -360.213 Base-Backbone interact. energy: -1.399 local terms energy: -368.022482 where: bonds (distance) C4'-P energy: -67.948 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -108.273 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1204.081982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.081982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.208599 (E_RNA) where: Base-Base interactions energy: -858.035 where: short stacking energy: -345.110 Base-Backbone interact. energy: -0.442 local terms energy: -346.731202 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -96.553 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1175.596854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.596854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.982218 (E_RNA) where: Base-Base interactions energy: -843.268 where: short stacking energy: -348.452 Base-Backbone interact. energy: 4.869 local terms energy: -340.583427 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -103.774 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1179.748175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.748175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.484789 (E_RNA) where: Base-Base interactions energy: -848.690 where: short stacking energy: -346.226 Base-Backbone interact. energy: -1.302 local terms energy: -330.492721 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -98.146 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1066.222236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.222236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.762090 (E_RNA) where: Base-Base interactions energy: -775.173 where: short stacking energy: -300.407 Base-Backbone interact. energy: 2.513 local terms energy: -295.101874 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -79.272 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1050.991705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.991705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.078101 (E_RNA) where: Base-Base interactions energy: -762.605 where: short stacking energy: -302.303 Base-Backbone interact. energy: -2.280 local terms energy: -288.194019 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1037.774439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.774439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.528537 (E_RNA) where: Base-Base interactions energy: -763.257 where: short stacking energy: -304.149 Base-Backbone interact. energy: -2.775 local terms energy: -273.496581 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -80.359 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: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -996.919022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.919022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.499615 (E_RNA) where: Base-Base interactions energy: -713.650 where: short stacking energy: -282.060 Base-Backbone interact. energy: -0.488 local terms energy: -295.361141 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -81.383 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1263.137713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.598022 (E_RNA) where: Base-Base interactions energy: -883.964 where: short stacking energy: -369.788 Base-Backbone interact. energy: 0.187 local terms energy: -379.821318 where: bonds (distance) C4'-P energy: -72.191 bonds (distance) P-C4' energy: -65.155 flat angles C4'-P-C4' energy: -76.564 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -103.865 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1291.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.631674 (E_RNA) where: Base-Base interactions energy: -909.951 where: short stacking energy: -369.501 Base-Backbone interact. energy: -1.254 local terms energy: -381.426503 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -105.685 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1248.278496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.948384 (E_RNA) where: Base-Base interactions energy: -883.591 where: short stacking energy: -362.020 Base-Backbone interact. energy: -0.343 local terms energy: -366.014334 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -110.106 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1214.861439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.861439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.106226 (E_RNA) where: Base-Base interactions energy: -861.780 where: short stacking energy: -357.927 Base-Backbone interact. energy: -0.583 local terms energy: -354.743443 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -74.542 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -110.290 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1196.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.477557 (E_RNA) where: Base-Base interactions energy: -857.342 where: short stacking energy: -352.914 Base-Backbone interact. energy: -0.448 local terms energy: -339.687284 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -107.624 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1175.116305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.116305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.357252 (E_RNA) where: Base-Base interactions energy: -844.697 where: short stacking energy: -342.455 Base-Backbone interact. energy: -3.112 local terms energy: -330.548505 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -98.000 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1093.741836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.741836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.035784 (E_RNA) where: Base-Base interactions energy: -802.503 where: short stacking energy: -300.254 Base-Backbone interact. energy: -0.752 local terms energy: -296.780663 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -81.994 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1053.803483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.803483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.908789 (E_RNA) where: Base-Base interactions energy: -766.932 where: short stacking energy: -297.983 Base-Backbone interact. energy: 3.420 local terms energy: -292.396947 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -83.184 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1040.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.011453 (E_RNA) where: Base-Base interactions energy: -749.527 where: short stacking energy: -287.846 Base-Backbone interact. energy: 1.875 local terms energy: -298.358757 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1009.519145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.040042 (E_RNA) where: Base-Base interactions energy: -718.596 where: short stacking energy: -285.635 Base-Backbone interact. energy: -0.373 local terms energy: -296.071183 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -84.671 Dist. restrs. and SS energy: 5.521 (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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1281.770121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.289889 (E_RNA) where: Base-Base interactions energy: -894.209 where: short stacking energy: -371.854 Base-Backbone interact. energy: -0.275 local terms energy: -387.805530 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -77.994 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -110.123 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1256.236878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.236878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.836988 (E_RNA) where: Base-Base interactions energy: -876.536 where: short stacking energy: -360.947 Base-Backbone interact. energy: -0.788 local terms energy: -379.512943 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -67.392 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -108.389 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1235.842315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.842315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.812099 (E_RNA) where: Base-Base interactions energy: -878.500 where: short stacking energy: -356.290 Base-Backbone interact. energy: -1.234 local terms energy: -359.077863 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -82.398 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -106.645 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1232.170691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.170691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.613271 (E_RNA) where: Base-Base interactions energy: -881.624 where: short stacking energy: -351.216 Base-Backbone interact. energy: 1.746 local terms energy: -356.735273 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -80.787 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -102.836 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1199.989480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.989480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.788753 (E_RNA) where: Base-Base interactions energy: -857.567 where: short stacking energy: -340.812 Base-Backbone interact. energy: -1.317 local terms energy: -342.904307 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -106.973 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1176.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.519445 (E_RNA) where: Base-Base interactions energy: -859.567 where: short stacking energy: -331.067 Base-Backbone interact. energy: -1.178 local terms energy: -320.207151 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1092.556458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.556458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.967180 (E_RNA) where: Base-Base interactions energy: -768.563 where: short stacking energy: -301.629 Base-Backbone interact. energy: 1.034 local terms energy: -328.438238 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -86.641 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1064.366577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.366577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.590535 (E_RNA) where: Base-Base interactions energy: -764.890 where: short stacking energy: -302.751 Base-Backbone interact. energy: -0.118 local terms energy: -301.582502 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -67.004 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -83.796 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1021.092973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.092973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.190329 (E_RNA) where: Base-Base interactions energy: -761.581 where: short stacking energy: -296.109 Base-Backbone interact. energy: 3.087 local terms energy: -265.695999 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1025.273716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.273716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.685677 (E_RNA) where: Base-Base interactions energy: -743.059 where: short stacking energy: -296.855 Base-Backbone interact. energy: -1.278 local terms energy: -291.348487 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 10.412 (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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1291.666747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.666747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.010481 (E_RNA) where: Base-Base interactions energy: -908.592 where: short stacking energy: -383.022 Base-Backbone interact. energy: -0.075 local terms energy: -383.343059 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -80.724 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -111.047 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1256.114738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.114738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.969669 (E_RNA) where: Base-Base interactions energy: -877.654 where: short stacking energy: -365.437 Base-Backbone interact. energy: -0.800 local terms energy: -378.515833 where: bonds (distance) C4'-P energy: -71.663 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -113.304 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: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1238.142382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.142382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.204113 (E_RNA) where: Base-Base interactions energy: -873.703 where: short stacking energy: -358.029 Base-Backbone interact. energy: -0.897 local terms energy: -366.604044 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -110.541 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1204.797077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.797077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.183330 (E_RNA) where: Base-Base interactions energy: -857.493 where: short stacking energy: -354.484 Base-Backbone interact. energy: -1.936 local terms energy: -347.754278 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -73.369 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -107.340 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1197.604169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.604169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.019996 (E_RNA) where: Base-Base interactions energy: -838.059 where: short stacking energy: -343.458 Base-Backbone interact. energy: -0.904 local terms energy: -361.057127 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -61.383 tors. eta vs tors. theta energy: -94.846 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1135.772624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.772624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.189317 (E_RNA) where: Base-Base interactions energy: -807.238 where: short stacking energy: -319.334 Base-Backbone interact. energy: 2.060 local terms energy: -335.011640 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -70.120 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -92.791 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1103.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.484181 (E_RNA) where: Base-Base interactions energy: -782.407 where: short stacking energy: -316.791 Base-Backbone interact. energy: -1.554 local terms energy: -326.522889 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1065.363489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.363489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.552016 (E_RNA) where: Base-Base interactions energy: -761.470 where: short stacking energy: -298.645 Base-Backbone interact. energy: -1.249 local terms energy: -304.833561 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -79.878 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1045.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.389736 (E_RNA) where: Base-Base interactions energy: -757.684 where: short stacking energy: -300.989 Base-Backbone interact. energy: -1.152 local terms energy: -297.554348 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -79.803 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1043.099115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.099115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.775037 (E_RNA) where: Base-Base interactions energy: -747.563 where: short stacking energy: -278.780 Base-Backbone interact. energy: 0.107 local terms energy: -302.319102 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: 6.676 (S_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: 103 Temperature: 0.900000 Total energy: -1277.432078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.432078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.041933 (E_RNA) where: Base-Base interactions energy: -895.332 where: short stacking energy: -371.928 Base-Backbone interact. energy: 0.532 local terms energy: -383.285478 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -109.255 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1255.037506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.037506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.060173 (E_RNA) where: Base-Base interactions energy: -886.470 where: short stacking energy: -369.218 Base-Backbone interact. energy: -0.332 local terms energy: -371.258143 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -114.705 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1242.197526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.197526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.856174 (E_RNA) where: Base-Base interactions energy: -880.302 where: short stacking energy: -370.571 Base-Backbone interact. energy: -0.889 local terms energy: -361.665358 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -72.695 flat angles P-C4'-P energy: -57.154 tors. eta vs tors. theta energy: -110.842 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1223.853452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.853452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.783922 (E_RNA) where: Base-Base interactions energy: -870.245 where: short stacking energy: -354.516 Base-Backbone interact. energy: 1.082 local terms energy: -357.620904 where: bonds (distance) C4'-P energy: -70.592 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -112.027 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1195.603647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.603647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.964714 (E_RNA) where: Base-Base interactions energy: -850.131 where: short stacking energy: -344.362 Base-Backbone interact. energy: 3.154 local terms energy: -350.987971 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -105.217 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1149.313993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.313993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.410447 (E_RNA) where: Base-Base interactions energy: -824.764 where: short stacking energy: -329.610 Base-Backbone interact. energy: 1.242 local terms energy: -330.888263 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -97.630 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1074.429358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.429358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.324071 (E_RNA) where: Base-Base interactions energy: -779.338 where: short stacking energy: -316.514 Base-Backbone interact. energy: 0.650 local terms energy: -300.636047 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -71.112 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -89.858 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1051.459991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.459991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.719989 (E_RNA) where: Base-Base interactions energy: -742.462 where: short stacking energy: -297.785 Base-Backbone interact. energy: 1.077 local terms energy: -319.335664 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1014.345531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.345531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.888846 (E_RNA) where: Base-Base interactions energy: -731.716 where: short stacking energy: -281.888 Base-Backbone interact. energy: -0.529 local terms energy: -288.643251 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -74.722 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -999.125833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.125833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.878424 (E_RNA) where: Base-Base interactions energy: -740.256 where: short stacking energy: -284.927 Base-Backbone interact. energy: -1.431 local terms energy: -269.190661 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1301.672233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.672233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.129186 (E_RNA) where: Base-Base interactions energy: -904.892 where: short stacking energy: -389.047 Base-Backbone interact. energy: 0.975 local terms energy: -398.211965 where: bonds (distance) C4'-P energy: -73.627 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -80.492 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -115.142 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: 104 Temperature: 0.950000 Total energy: -1273.998971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.998971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.603628 (E_RNA) where: Base-Base interactions energy: -896.691 where: short stacking energy: -360.774 Base-Backbone interact. energy: -0.223 local terms energy: -379.689587 where: bonds (distance) C4'-P energy: -66.617 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -115.303 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1233.582191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.582191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.250069 (E_RNA) where: Base-Base interactions energy: -877.600 where: short stacking energy: -361.165 Base-Backbone interact. energy: -1.551 local terms energy: -357.099000 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -106.396 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1231.978026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.978026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.147984 (E_RNA) where: Base-Base interactions energy: -864.722 where: short stacking energy: -365.543 Base-Backbone interact. energy: -0.744 local terms energy: -371.681181 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -113.081 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1192.284558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.284558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.477970 (E_RNA) where: Base-Base interactions energy: -858.684 where: short stacking energy: -341.920 Base-Backbone interact. energy: -0.368 local terms energy: -336.425963 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1174.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.720246 (E_RNA) where: Base-Base interactions energy: -829.599 where: short stacking energy: -346.024 Base-Backbone interact. energy: -1.027 local terms energy: -344.093771 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -105.621 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1101.628701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.628701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.383303 (E_RNA) where: Base-Base interactions energy: -795.969 where: short stacking energy: -309.918 Base-Backbone interact. energy: -2.656 local terms energy: -310.758446 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 7.755 (S_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: 104 Temperature: 1.250000 Total energy: -1048.132774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.132774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.412237 (E_RNA) where: Base-Base interactions energy: -766.845 where: short stacking energy: -305.308 Base-Backbone interact. energy: -0.240 local terms energy: -288.326944 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1013.021187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.021187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.647814 (E_RNA) where: Base-Base interactions energy: -731.547 where: short stacking energy: -295.480 Base-Backbone interact. energy: -0.384 local terms energy: -286.717132 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: 5.627 (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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1007.560152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.560152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.873862 (E_RNA) where: Base-Base interactions energy: -751.237 where: short stacking energy: -293.018 Base-Backbone interact. energy: 0.508 local terms energy: -262.143988 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -82.490 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1314.887453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.887453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.762751 (E_RNA) where: Base-Base interactions energy: -930.141 where: short stacking energy: -391.585 Base-Backbone interact. energy: -0.726 local terms energy: -384.895557 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -112.926 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1269.038432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.038432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.361691 (E_RNA) where: Base-Base interactions energy: -912.832 where: short stacking energy: -374.708 Base-Backbone interact. energy: -1.562 local terms energy: -357.967420 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1222.920812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.920812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.549450 (E_RNA) where: Base-Base interactions energy: -865.046 where: short stacking energy: -358.552 Base-Backbone interact. energy: -0.916 local terms energy: -360.587891 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -73.417 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -102.764 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1220.139779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.139779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.761261 (E_RNA) where: Base-Base interactions energy: -886.161 where: short stacking energy: -357.704 Base-Backbone interact. energy: 1.320 local terms energy: -338.920231 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -96.357 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1178.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.820164 (E_RNA) where: Base-Base interactions energy: -841.396 where: short stacking energy: -332.463 Base-Backbone interact. energy: 1.642 local terms energy: -341.065662 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -94.710 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1137.767257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.888584 (E_RNA) where: Base-Base interactions energy: -810.168 where: short stacking energy: -329.201 Base-Backbone interact. energy: -2.765 local terms energy: -327.955102 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -91.876 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1128.704871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.704871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.546256 (E_RNA) where: Base-Base interactions energy: -803.821 where: short stacking energy: -331.900 Base-Backbone interact. energy: -0.211 local terms energy: -326.514299 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1061.606609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.606609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.818948 (E_RNA) where: Base-Base interactions energy: -777.263 where: short stacking energy: -314.292 Base-Backbone interact. energy: 0.686 local terms energy: -293.242112 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 8.212 (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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1019.847511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.847511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.192847 (E_RNA) where: Base-Base interactions energy: -723.842 where: short stacking energy: -272.299 Base-Backbone interact. energy: -1.124 local terms energy: -299.227149 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -76.234 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -994.248949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.248949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.868710 (E_RNA) where: Base-Base interactions energy: -720.094 where: short stacking energy: -271.379 Base-Backbone interact. energy: 2.259 local terms energy: -289.034153 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 12.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1323.290657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.290657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.195957 (E_RNA) where: Base-Base interactions energy: -945.779 where: short stacking energy: -403.645 Base-Backbone interact. energy: -1.323 local terms energy: -377.093927 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -63.891 flat angles C4'-P-C4' energy: -83.907 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -118.689 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1272.264403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.264403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.301384 (E_RNA) where: Base-Base interactions energy: -886.892 where: short stacking energy: -364.929 Base-Backbone interact. energy: 0.093 local terms energy: -387.501747 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -70.437 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -116.332 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1250.099882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.370021 (E_RNA) where: Base-Base interactions energy: -873.630 where: short stacking energy: -364.576 Base-Backbone interact. energy: -0.493 local terms energy: -379.246362 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -109.592 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1215.769857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.120206 (E_RNA) where: Base-Base interactions energy: -865.675 where: short stacking energy: -346.361 Base-Backbone interact. energy: 1.627 local terms energy: -355.072224 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1167.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.914303 (E_RNA) where: Base-Base interactions energy: -840.142 where: short stacking energy: -335.178 Base-Backbone interact. energy: 1.776 local terms energy: -332.548386 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -98.898 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1070.935943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.935943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.102464 (E_RNA) where: Base-Base interactions energy: -783.173 where: short stacking energy: -294.992 Base-Backbone interact. energy: -1.652 local terms energy: -288.277687 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -80.040 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1136.042278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.042278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.691159 (E_RNA) where: Base-Base interactions energy: -814.784 where: short stacking energy: -320.728 Base-Backbone interact. energy: -1.379 local terms energy: -323.528165 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -92.988 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1082.713399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.713399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.888731 (E_RNA) where: Base-Base interactions energy: -795.477 where: short stacking energy: -320.149 Base-Backbone interact. energy: 3.862 local terms energy: -299.273750 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -93.302 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1035.427456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.427456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.571832 (E_RNA) where: Base-Base interactions energy: -733.218 where: short stacking energy: -286.728 Base-Backbone interact. energy: 2.475 local terms energy: -312.829577 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -83.703 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -984.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.659726 (E_RNA) where: Base-Base interactions energy: -720.320 where: short stacking energy: -274.924 Base-Backbone interact. energy: 3.429 local terms energy: -274.769076 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -84.915 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1285.573089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.573089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.180319 (E_RNA) where: Base-Base interactions energy: -906.539 where: short stacking energy: -386.384 Base-Backbone interact. energy: -0.605 local terms energy: -379.037096 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -109.386 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1264.458604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.458604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.162258 (E_RNA) where: Base-Base interactions energy: -910.314 where: short stacking energy: -373.070 Base-Backbone interact. energy: -0.073 local terms energy: -355.775384 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -109.593 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1238.119782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.119782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.940431 (E_RNA) where: Base-Base interactions energy: -886.025 where: short stacking energy: -356.427 Base-Backbone interact. energy: -0.429 local terms energy: -353.486096 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -76.132 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -99.425 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1206.513221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.513221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.346837 (E_RNA) where: Base-Base interactions energy: -838.717 where: short stacking energy: -341.634 Base-Backbone interact. energy: -0.874 local terms energy: -370.756039 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -109.624 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1177.454905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.454905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.153665 (E_RNA) where: Base-Base interactions energy: -839.444 where: short stacking energy: -329.628 Base-Backbone interact. energy: 0.501 local terms energy: -340.210570 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -73.885 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -98.571 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1158.693320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.693320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.447030 (E_RNA) where: Base-Base interactions energy: -826.926 where: short stacking energy: -335.948 Base-Backbone interact. energy: -1.778 local terms energy: -330.743546 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -95.392 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1080.054418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.054418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.838368 (E_RNA) where: Base-Base interactions energy: -792.307 where: short stacking energy: -319.745 Base-Backbone interact. energy: -0.151 local terms energy: -291.380814 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1066.263896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.263896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.440136 (E_RNA) where: Base-Base interactions energy: -771.670 where: short stacking energy: -321.788 Base-Backbone interact. energy: -0.647 local terms energy: -300.122768 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -86.760 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1021.479646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.479646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.758784 (E_RNA) where: Base-Base interactions energy: -737.569 where: short stacking energy: -280.589 Base-Backbone interact. energy: -0.529 local terms energy: -290.661016 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: 7.279 (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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1030.064560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.064560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.013878 (E_RNA) where: Base-Base interactions energy: -729.540 where: short stacking energy: -284.802 Base-Backbone interact. energy: 1.284 local terms energy: -306.757699 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1293.993343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.993343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.484940 (E_RNA) where: Base-Base interactions energy: -906.768 where: short stacking energy: -397.367 Base-Backbone interact. energy: -0.914 local terms energy: -386.803074 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -70.067 flat angles C4'-P-C4' energy: -84.299 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -114.652 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1269.963356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.963356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.171235 (E_RNA) where: Base-Base interactions energy: -899.435 where: short stacking energy: -373.243 Base-Backbone interact. energy: -1.027 local terms energy: -372.709421 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -113.456 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1242.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.652908 (E_RNA) where: Base-Base interactions energy: -871.523 where: short stacking energy: -354.195 Base-Backbone interact. energy: 0.092 local terms energy: -372.221534 where: bonds (distance) C4'-P energy: -65.701 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -79.310 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -105.063 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1227.304080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.304080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.952762 (E_RNA) where: Base-Base interactions energy: -874.147 where: short stacking energy: -351.835 Base-Backbone interact. energy: -0.688 local terms energy: -356.118072 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -79.196 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -98.842 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1184.394673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.394673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.294859 (E_RNA) where: Base-Base interactions energy: -852.298 where: short stacking energy: -343.134 Base-Backbone interact. energy: -0.877 local terms energy: -332.119905 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -96.234 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1152.151035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.151035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.002763 (E_RNA) where: Base-Base interactions energy: -817.580 where: short stacking energy: -317.915 Base-Backbone interact. energy: -0.361 local terms energy: -337.062442 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -89.188 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1066.269417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.269417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.943337 (E_RNA) where: Base-Base interactions energy: -758.499 where: short stacking energy: -284.473 Base-Backbone interact. energy: -3.093 local terms energy: -309.350605 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: 4.674 (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: 108 Temperature: 1.250000 Total energy: -1061.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.865952 (E_RNA) where: Base-Base interactions energy: -774.256 where: short stacking energy: -294.472 Base-Backbone interact. energy: -0.387 local terms energy: -294.222631 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -75.521 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1033.509242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.509242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.375454 (E_RNA) where: Base-Base interactions energy: -743.260 where: short stacking energy: -305.552 Base-Backbone interact. energy: 3.721 local terms energy: -296.836109 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -83.520 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -995.396193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.396193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.306207 (E_RNA) where: Base-Base interactions energy: -710.661 where: short stacking energy: -276.805 Base-Backbone interact. energy: -1.225 local terms energy: -290.419630 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 6.910 (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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1281.408085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.408085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.402428 (E_RNA) where: Base-Base interactions energy: -898.737 where: short stacking energy: -388.559 Base-Backbone interact. energy: -0.840 local terms energy: -382.825413 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -118.440 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1277.114627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.114627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.362832 (E_RNA) where: Base-Base interactions energy: -902.799 where: short stacking energy: -385.463 Base-Backbone interact. energy: -1.856 local terms energy: -375.708056 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -67.458 flat angles C4'-P-C4' energy: -78.469 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -115.245 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1235.623123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.623123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.453792 (E_RNA) where: Base-Base interactions energy: -885.907 where: short stacking energy: -349.202 Base-Backbone interact. energy: -2.320 local terms energy: -349.227615 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -108.583 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1229.802571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.802571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.221653 (E_RNA) where: Base-Base interactions energy: -872.570 where: short stacking energy: -359.535 Base-Backbone interact. energy: -0.638 local terms energy: -357.014168 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -67.547 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -107.442 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1196.496705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.496705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.592064 (E_RNA) where: Base-Base interactions energy: -851.470 where: short stacking energy: -341.646 Base-Backbone interact. energy: 0.593 local terms energy: -347.714369 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -95.396 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1153.219905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.219905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.286315 (E_RNA) where: Base-Base interactions energy: -823.213 where: short stacking energy: -319.114 Base-Backbone interact. energy: 0.171 local terms energy: -333.244120 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1087.087573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.087573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.355304 (E_RNA) where: Base-Base interactions energy: -768.343 where: short stacking energy: -304.412 Base-Backbone interact. energy: -0.868 local terms energy: -320.145065 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -93.722 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1055.142586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.142586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.911212 (E_RNA) where: Base-Base interactions energy: -779.369 where: short stacking energy: -311.857 Base-Backbone interact. energy: 3.528 local terms energy: -285.070691 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -85.914 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1017.579567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.579567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.872011 (E_RNA) where: Base-Base interactions energy: -717.094 where: short stacking energy: -286.626 Base-Backbone interact. energy: -1.485 local terms energy: -302.292841 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -988.848596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.848596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.505783 (E_RNA) where: Base-Base interactions energy: -726.532 where: short stacking energy: -284.010 Base-Backbone interact. energy: 0.336 local terms energy: -268.309883 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1294.090232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.090232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.778601 (E_RNA) where: Base-Base interactions energy: -914.613 where: short stacking energy: -393.057 Base-Backbone interact. energy: -2.368 local terms energy: -377.798042 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -114.628 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1278.160677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.160677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.014143 (E_RNA) where: Base-Base interactions energy: -883.091 where: short stacking energy: -369.665 Base-Backbone interact. energy: -1.454 local terms energy: -394.469089 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -77.655 flat angles C4'-P-C4' energy: -82.683 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -113.574 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1245.115746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.115746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.984115 (E_RNA) where: Base-Base interactions energy: -874.703 where: short stacking energy: -380.737 Base-Backbone interact. energy: -2.169 local terms energy: -369.111364 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -111.917 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1241.788684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.788684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.529380 (E_RNA) where: Base-Base interactions energy: -878.582 where: short stacking energy: -364.067 Base-Backbone interact. energy: -1.394 local terms energy: -362.553491 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -78.945 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -105.892 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1197.770385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.770385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.433784 (E_RNA) where: Base-Base interactions energy: -843.541 where: short stacking energy: -355.448 Base-Backbone interact. energy: -0.876 local terms energy: -356.016794 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -70.352 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -112.203 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1193.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.402283 (E_RNA) where: Base-Base interactions energy: -849.106 where: short stacking energy: -329.565 Base-Backbone interact. energy: 0.099 local terms energy: -347.395272 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -99.810 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1088.726082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.483647 (E_RNA) where: Base-Base interactions energy: -776.672 where: short stacking energy: -309.920 Base-Backbone interact. energy: -0.333 local terms energy: -314.478283 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -91.477 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1061.623243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.623243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.323092 (E_RNA) where: Base-Base interactions energy: -770.507 where: short stacking energy: -304.747 Base-Backbone interact. energy: -1.116 local terms energy: -292.700304 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1038.752906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.752906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.535221 (E_RNA) where: Base-Base interactions energy: -754.595 where: short stacking energy: -293.914 Base-Backbone interact. energy: 5.058 local terms energy: -295.997350 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -84.757 Dist. restrs. and SS energy: 6.782 (S_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: 110 Temperature: 1.350000 Total energy: -985.689446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.689446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.583856 (E_RNA) where: Base-Base interactions energy: -715.695 where: short stacking energy: -282.203 Base-Backbone interact. energy: -2.171 local terms energy: -275.718232 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -75.242 Dist. restrs. and SS energy: 7.894 (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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1298.545057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.545057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.875374 (E_RNA) where: Base-Base interactions energy: -900.393 where: short stacking energy: -393.034 Base-Backbone interact. energy: -1.580 local terms energy: -397.902150 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -85.455 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1258.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.209685 (E_RNA) where: Base-Base interactions energy: -894.108 where: short stacking energy: -374.718 Base-Backbone interact. energy: 0.550 local terms energy: -365.651327 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -73.797 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -110.817 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1245.645845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.645845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.289591 (E_RNA) where: Base-Base interactions energy: -882.849 where: short stacking energy: -379.046 Base-Backbone interact. energy: 0.726 local terms energy: -364.166852 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -111.289 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1217.639815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.639815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.444874 (E_RNA) where: Base-Base interactions energy: -871.797 where: short stacking energy: -363.712 Base-Backbone interact. energy: -0.670 local terms energy: -345.977406 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -104.813 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1187.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.734288 (E_RNA) where: Base-Base interactions energy: -824.447 where: short stacking energy: -339.457 Base-Backbone interact. energy: -1.309 local terms energy: -364.978585 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -104.219 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1166.670871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.670871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.958606 (E_RNA) where: Base-Base interactions energy: -822.897 where: short stacking energy: -329.948 Base-Backbone interact. energy: -0.491 local terms energy: -345.570327 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -56.515 tors. eta vs tors. theta energy: -101.196 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1111.657070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.657070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.368013 (E_RNA) where: Base-Base interactions energy: -774.008 where: short stacking energy: -319.543 Base-Backbone interact. energy: 1.781 local terms energy: -343.141247 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -55.106 tors. eta vs tors. theta energy: -89.537 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1065.979042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.979042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.426559 (E_RNA) where: Base-Base interactions energy: -774.109 where: short stacking energy: -312.390 Base-Backbone interact. energy: -1.497 local terms energy: -296.820448 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1031.050821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.050821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.062455 (E_RNA) where: Base-Base interactions energy: -761.350 where: short stacking energy: -300.545 Base-Backbone interact. energy: 1.919 local terms energy: -277.631267 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: 6.012 (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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -987.052394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.052394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.671205 (E_RNA) where: Base-Base interactions energy: -707.825 where: short stacking energy: -273.272 Base-Backbone interact. energy: -0.273 local terms energy: -285.574121 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -77.997 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1269.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.284090 (E_RNA) where: Base-Base interactions energy: -896.242 where: short stacking energy: -373.257 Base-Backbone interact. energy: -0.996 local terms energy: -373.046623 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -107.712 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: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1268.967911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.967911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.316890 (E_RNA) where: Base-Base interactions energy: -896.084 where: short stacking energy: -361.965 Base-Backbone interact. energy: -1.123 local terms energy: -372.109834 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -108.085 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1269.520807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.520807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.035548 (E_RNA) where: Base-Base interactions energy: -902.993 where: short stacking energy: -381.162 Base-Backbone interact. energy: -0.474 local terms energy: -366.569216 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -112.287 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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1221.436872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.304906 (E_RNA) where: Base-Base interactions energy: -875.858 where: short stacking energy: -362.421 Base-Backbone interact. energy: -1.113 local terms energy: -345.333742 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -100.714 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: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1196.631088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.631088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.859596 (E_RNA) where: Base-Base interactions energy: -865.376 where: short stacking energy: -339.676 Base-Backbone interact. energy: -0.986 local terms energy: -332.496970 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -51.571 tors. eta vs tors. theta energy: -98.912 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1155.354899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.354899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.377938 (E_RNA) where: Base-Base interactions energy: -812.155 where: short stacking energy: -313.077 Base-Backbone interact. energy: -0.951 local terms energy: -345.271796 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -90.121 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1095.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.682740 (E_RNA) where: Base-Base interactions energy: -791.387 where: short stacking energy: -319.558 Base-Backbone interact. energy: -0.837 local terms energy: -309.458466 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -92.354 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1077.225077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.225077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.914475 (E_RNA) where: Base-Base interactions energy: -784.784 where: short stacking energy: -319.488 Base-Backbone interact. energy: 0.419 local terms energy: -298.549185 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -89.933 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1048.662095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.662095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.335578 (E_RNA) where: Base-Base interactions energy: -757.828 where: short stacking energy: -291.182 Base-Backbone interact. energy: -1.685 local terms energy: -292.823408 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -82.399 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: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -988.950608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.950608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.420521 (E_RNA) where: Base-Base interactions energy: -708.959 where: short stacking energy: -291.722 Base-Backbone interact. energy: -1.195 local terms energy: -284.266238 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1291.140002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.529569 (E_RNA) where: Base-Base interactions energy: -900.573 where: short stacking energy: -385.666 Base-Backbone interact. energy: -0.742 local terms energy: -391.214181 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -74.862 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -55.956 tors. eta vs tors. theta energy: -115.758 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1304.944161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.944161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.623829 (E_RNA) where: Base-Base interactions energy: -908.365 where: short stacking energy: -387.812 Base-Backbone interact. energy: -0.098 local terms energy: -397.160443 where: bonds (distance) C4'-P energy: -72.499 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -58.563 tors. eta vs tors. theta energy: -118.181 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1269.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.171957 (E_RNA) where: Base-Base interactions energy: -887.512 where: short stacking energy: -351.771 Base-Backbone interact. energy: -0.739 local terms energy: -381.920643 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -77.652 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -110.633 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1225.499302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.499302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.755299 (E_RNA) where: Base-Base interactions energy: -862.835 where: short stacking energy: -356.803 Base-Backbone interact. energy: -0.786 local terms energy: -365.134309 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -74.855 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -108.703 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1212.108073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.591494 (E_RNA) where: Base-Base interactions energy: -859.920 where: short stacking energy: -347.098 Base-Backbone interact. energy: 2.519 local terms energy: -355.190126 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -75.903 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -102.801 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1179.790753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.599722 (E_RNA) where: Base-Base interactions energy: -845.721 where: short stacking energy: -341.355 Base-Backbone interact. energy: 0.151 local terms energy: -336.549615 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -64.191 flat angles C4'-P-C4' energy: -73.191 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -101.664 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1073.850731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.850731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.112762 (E_RNA) where: Base-Base interactions energy: -777.887 where: short stacking energy: -309.372 Base-Backbone interact. energy: -2.346 local terms energy: -299.879987 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -85.223 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1067.411141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.411141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.001501 (E_RNA) where: Base-Base interactions energy: -773.973 where: short stacking energy: -298.047 Base-Backbone interact. energy: 1.892 local terms energy: -299.920738 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -90.417 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1057.748948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.748948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.665626 (E_RNA) where: Base-Base interactions energy: -755.978 where: short stacking energy: -305.696 Base-Backbone interact. energy: -0.341 local terms energy: -303.346620 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -84.414 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -990.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.707622 (E_RNA) where: Base-Base interactions energy: -712.853 where: short stacking energy: -276.347 Base-Backbone interact. energy: -0.615 local terms energy: -285.239499 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1320.230518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.230518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.975782 (E_RNA) where: Base-Base interactions energy: -941.184 where: short stacking energy: -401.618 Base-Backbone interact. energy: -0.263 local terms energy: -379.528528 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -53.946 tors. eta vs tors. theta energy: -122.997 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1267.443721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.443721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.281832 (E_RNA) where: Base-Base interactions energy: -893.803 where: short stacking energy: -371.310 Base-Backbone interact. energy: -0.179 local terms energy: -375.299167 where: bonds (distance) C4'-P energy: -77.287 bonds (distance) P-C4' energy: -67.351 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -104.622 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1234.695413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.695413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.549827 (E_RNA) where: Base-Base interactions energy: -873.986 where: short stacking energy: -352.599 Base-Backbone interact. energy: 2.510 local terms energy: -365.073011 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -98.897 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1238.963860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.963860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.707378 (E_RNA) where: Base-Base interactions energy: -885.764 where: short stacking energy: -364.869 Base-Backbone interact. energy: -0.955 local terms energy: -352.988377 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -113.034 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1207.622213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.622213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.007336 (E_RNA) where: Base-Base interactions energy: -854.988 where: short stacking energy: -336.702 Base-Backbone interact. energy: -0.933 local terms energy: -352.086457 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -97.006 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1163.683359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.683359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.560960 (E_RNA) where: Base-Base interactions energy: -852.254 where: short stacking energy: -341.878 Base-Backbone interact. energy: 0.023 local terms energy: -313.329442 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -101.860 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1092.286652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.286652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.558277 (E_RNA) where: Base-Base interactions energy: -799.435 where: short stacking energy: -310.774 Base-Backbone interact. energy: 1.484 local terms energy: -300.606528 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -84.554 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1081.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.230244 (E_RNA) where: Base-Base interactions energy: -760.369 where: short stacking energy: -303.800 Base-Backbone interact. energy: -0.894 local terms energy: -326.967152 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -69.432 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -94.586 Dist. restrs. and SS energy: 7.138 (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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1061.881414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.881414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.416704 (E_RNA) where: Base-Base interactions energy: -742.015 where: short stacking energy: -321.697 Base-Backbone interact. energy: -2.686 local terms energy: -321.715549 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -92.508 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -991.936980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.936980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.878288 (E_RNA) where: Base-Base interactions energy: -715.192 where: short stacking energy: -280.785 Base-Backbone interact. energy: -1.145 local terms energy: -280.541024 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -79.039 Dist. restrs. and SS energy: 4.941 (S_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: -1318.331094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.331094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.940587 (E_RNA) where: Base-Base interactions energy: -923.316 where: short stacking energy: -393.072 Base-Backbone interact. energy: -0.302 local terms energy: -395.321983 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -83.662 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -117.560 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1263.765088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.765088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.057352 (E_RNA) where: Base-Base interactions energy: -888.241 where: short stacking energy: -379.707 Base-Backbone interact. energy: 0.116 local terms energy: -376.932358 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -116.510 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1235.338083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.029664 (E_RNA) where: Base-Base interactions energy: -881.773 where: short stacking energy: -358.923 Base-Backbone interact. energy: 0.187 local terms energy: -356.444017 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -99.981 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1204.258032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.258032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.130770 (E_RNA) where: Base-Base interactions energy: -861.638 where: short stacking energy: -346.744 Base-Backbone interact. energy: -0.606 local terms energy: -342.886675 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -101.950 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1186.186094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.186094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.970070 (E_RNA) where: Base-Base interactions energy: -827.707 where: short stacking energy: -326.989 Base-Backbone interact. energy: 1.527 local terms energy: -360.789535 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -75.537 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -99.177 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1161.504729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.504729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.167519 (E_RNA) where: Base-Base interactions energy: -824.916 where: short stacking energy: -335.853 Base-Backbone interact. energy: -1.250 local terms energy: -338.001162 where: bonds (distance) C4'-P energy: -64.249 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -90.338 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1112.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.649841 (E_RNA) where: Base-Base interactions energy: -806.527 where: short stacking energy: -320.177 Base-Backbone interact. energy: -1.489 local terms energy: -311.634321 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: 7.450 (S_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: 115 Temperature: 1.250000 Total energy: -1109.220129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.220129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.081259 (E_RNA) where: Base-Base interactions energy: -769.210 where: short stacking energy: -307.807 Base-Backbone interact. energy: 0.203 local terms energy: -343.074664 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -98.165 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1032.316958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.316958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.073254 (E_RNA) where: Base-Base interactions energy: -748.832 where: short stacking energy: -316.097 Base-Backbone interact. energy: 0.756 local terms energy: -294.997193 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -977.325011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.325011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.173164 (E_RNA) where: Base-Base interactions energy: -713.226 where: short stacking energy: -264.578 Base-Backbone interact. energy: -1.285 local terms energy: -269.662291 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1327.298935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.362515 (E_RNA) where: Base-Base interactions energy: -929.361 where: short stacking energy: -375.900 Base-Backbone interact. energy: -0.532 local terms energy: -398.469998 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -117.254 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1272.288338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.288338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.051097 (E_RNA) where: Base-Base interactions energy: -896.688 where: short stacking energy: -375.876 Base-Backbone interact. energy: -1.870 local terms energy: -376.492471 where: bonds (distance) C4'-P energy: -64.014 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -106.041 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1252.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.585376 (E_RNA) where: Base-Base interactions energy: -875.005 where: short stacking energy: -364.872 Base-Backbone interact. energy: -0.694 local terms energy: -377.886459 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -60.848 tors. eta vs tors. theta energy: -109.525 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1199.721466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.721466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.438326 (E_RNA) where: Base-Base interactions energy: -851.987 where: short stacking energy: -347.652 Base-Backbone interact. energy: -1.462 local terms energy: -346.989311 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -99.709 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1178.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.997562 (E_RNA) where: Base-Base interactions energy: -841.627 where: short stacking energy: -343.739 Base-Backbone interact. energy: -1.320 local terms energy: -336.051026 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -101.272 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1174.078386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.078386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.690071 (E_RNA) where: Base-Base interactions energy: -828.171 where: short stacking energy: -333.350 Base-Backbone interact. energy: 0.972 local terms energy: -348.491120 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -75.918 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -103.610 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1105.663459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.663459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.929249 (E_RNA) where: Base-Base interactions energy: -788.044 where: short stacking energy: -314.607 Base-Backbone interact. energy: -0.532 local terms energy: -320.353563 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -93.128 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1093.175744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.175744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.110812 (E_RNA) where: Base-Base interactions energy: -815.810 where: short stacking energy: -325.550 Base-Backbone interact. energy: -3.294 local terms energy: -284.007208 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -86.937 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1040.172536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.172536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.568053 (E_RNA) where: Base-Base interactions energy: -737.090 where: short stacking energy: -287.035 Base-Backbone interact. energy: 1.584 local terms energy: -313.062397 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -87.644 Dist. restrs. and SS energy: 8.396 (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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -991.177310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.177310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.565223 (E_RNA) where: Base-Base interactions energy: -716.447 where: short stacking energy: -288.291 Base-Backbone interact. energy: 0.011 local terms energy: -284.128687 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1328.139754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.139754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.740228 (E_RNA) where: Base-Base interactions energy: -931.712 where: short stacking energy: -401.851 Base-Backbone interact. energy: -0.142 local terms energy: -396.886397 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -71.459 flat angles C4'-P-C4' energy: -79.422 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -120.034 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1280.761907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.761907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.669606 (E_RNA) where: Base-Base interactions energy: -898.486 where: short stacking energy: -390.782 Base-Backbone interact. energy: -0.492 local terms energy: -382.692176 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -71.633 flat angles C4'-P-C4' energy: -82.518 flat angles P-C4'-P energy: -55.051 tors. eta vs tors. theta energy: -120.803 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1234.196854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.196854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.006829 (E_RNA) where: Base-Base interactions energy: -863.337 where: short stacking energy: -360.231 Base-Backbone interact. energy: -1.294 local terms energy: -372.375938 where: bonds (distance) C4'-P energy: -74.927 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -58.351 tors. eta vs tors. theta energy: -104.101 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1191.039504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.039504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.407326 (E_RNA) where: Base-Base interactions energy: -847.695 where: short stacking energy: -341.230 Base-Backbone interact. energy: 0.691 local terms energy: -344.403540 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -98.468 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1178.493418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.858812 (E_RNA) where: Base-Base interactions energy: -830.961 where: short stacking energy: -333.646 Base-Backbone interact. energy: -0.782 local terms energy: -347.115754 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -99.780 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1157.866143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.866143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.968437 (E_RNA) where: Base-Base interactions energy: -824.531 where: short stacking energy: -332.843 Base-Backbone interact. energy: -1.916 local terms energy: -334.521390 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -103.574 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1098.416944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.416944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.540177 (E_RNA) where: Base-Base interactions energy: -793.837 where: short stacking energy: -324.636 Base-Backbone interact. energy: -0.587 local terms energy: -308.116154 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -88.322 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1030.311321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.311321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.240293 (E_RNA) where: Base-Base interactions energy: -756.213 where: short stacking energy: -306.655 Base-Backbone interact. energy: -0.189 local terms energy: -276.839056 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -78.182 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1058.531139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.531139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.458477 (E_RNA) where: Base-Base interactions energy: -759.881 where: short stacking energy: -300.246 Base-Backbone interact. energy: -2.504 local terms energy: -304.073054 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -82.261 Dist. restrs. and SS energy: 7.927 (S_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: 117 Temperature: 1.350000 Total energy: -973.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.216677 (E_RNA) where: Base-Base interactions energy: -681.367 where: short stacking energy: -271.196 Base-Backbone interact. energy: -0.201 local terms energy: -295.648395 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -81.246 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1322.001608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.001608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.095853 (E_RNA) where: Base-Base interactions energy: -928.003 where: short stacking energy: -391.447 Base-Backbone interact. energy: -1.229 local terms energy: -393.863516 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -69.497 flat angles C4'-P-C4' energy: -80.995 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -123.002 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1265.871881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.871881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.839506 (E_RNA) where: Base-Base interactions energy: -894.057 where: short stacking energy: -378.665 Base-Backbone interact. energy: 1.811 local terms energy: -374.593376 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -112.286 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1227.901513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.901513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.003982 (E_RNA) where: Base-Base interactions energy: -887.239 where: short stacking energy: -362.527 Base-Backbone interact. energy: 0.469 local terms energy: -344.234119 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -68.922 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -100.653 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1205.542537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.542537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.536793 (E_RNA) where: Base-Base interactions energy: -836.243 where: short stacking energy: -349.058 Base-Backbone interact. energy: -1.336 local terms energy: -368.958118 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -108.429 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1189.477559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.477559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.337736 (E_RNA) where: Base-Base interactions energy: -839.070 where: short stacking energy: -343.309 Base-Backbone interact. energy: -0.778 local terms energy: -350.489642 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -98.794 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1150.970028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.970028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.478138 (E_RNA) where: Base-Base interactions energy: -827.180 where: short stacking energy: -332.696 Base-Backbone interact. energy: 0.161 local terms energy: -326.458863 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -91.739 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1082.140437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.140437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.307989 (E_RNA) where: Base-Base interactions energy: -774.110 where: short stacking energy: -297.172 Base-Backbone interact. energy: 3.021 local terms energy: -315.218939 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -88.146 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1107.834302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.834302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.907120 (E_RNA) where: Base-Base interactions energy: -785.017 where: short stacking energy: -309.314 Base-Backbone interact. energy: -0.055 local terms energy: -324.834763 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -91.957 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1047.672745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.672745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.156164 (E_RNA) where: Base-Base interactions energy: -763.649 where: short stacking energy: -309.620 Base-Backbone interact. energy: 0.844 local terms energy: -291.351506 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -83.333 Dist. restrs. and SS energy: 6.483 (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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -990.482432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.482432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.515359 (E_RNA) where: Base-Base interactions energy: -716.802 where: short stacking energy: -271.135 Base-Backbone interact. energy: 1.352 local terms energy: -279.066082 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 4.033 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1319.662613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.662613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.668660 (E_RNA) where: Base-Base interactions energy: -926.082 where: short stacking energy: -379.717 Base-Backbone interact. energy: -2.301 local terms energy: -394.285372 where: bonds (distance) C4'-P energy: -75.009 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -84.087 flat angles P-C4'-P energy: -57.713 tors. eta vs tors. theta energy: -113.460 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1271.624876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.624876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.979389 (E_RNA) where: Base-Base interactions energy: -870.245 where: short stacking energy: -372.666 Base-Backbone interact. energy: 0.419 local terms energy: -402.153809 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -77.271 flat angles C4'-P-C4' energy: -76.952 flat angles P-C4'-P energy: -60.639 tors. eta vs tors. theta energy: -114.313 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1223.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.442392 (E_RNA) where: Base-Base interactions energy: -866.751 where: short stacking energy: -369.093 Base-Backbone interact. energy: -1.091 local terms energy: -356.600813 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -75.885 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1202.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.334177 (E_RNA) where: Base-Base interactions energy: -855.211 where: short stacking energy: -349.508 Base-Backbone interact. energy: -0.127 local terms energy: -347.996192 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1182.762204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.762204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.728058 (E_RNA) where: Base-Base interactions energy: -850.142 where: short stacking energy: -348.306 Base-Backbone interact. energy: -1.239 local terms energy: -332.347835 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -98.671 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1103.401450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.401450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.981310 (E_RNA) where: Base-Base interactions energy: -801.202 where: short stacking energy: -307.477 Base-Backbone interact. energy: 0.008 local terms energy: -305.714052 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -98.050 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1137.895914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.895914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.801953 (E_RNA) where: Base-Base interactions energy: -826.309 where: short stacking energy: -331.402 Base-Backbone interact. energy: -0.348 local terms energy: -312.144499 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1043.100963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.100963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.353249 (E_RNA) where: Base-Base interactions energy: -750.728 where: short stacking energy: -288.027 Base-Backbone interact. energy: -0.038 local terms energy: -296.587488 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1056.205008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.205008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.966608 (E_RNA) where: Base-Base interactions energy: -789.188 where: short stacking energy: -297.305 Base-Backbone interact. energy: 6.765 local terms energy: -277.543671 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -85.548 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1003.849719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.849719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.625752 (E_RNA) where: Base-Base interactions energy: -710.069 where: short stacking energy: -278.019 Base-Backbone interact. energy: 1.161 local terms energy: -300.717824 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -82.610 Dist. restrs. and SS energy: 5.776 (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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1318.986475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.986475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.630419 (E_RNA) where: Base-Base interactions energy: -938.250 where: short stacking energy: -388.280 Base-Backbone interact. energy: -0.076 local terms energy: -383.304394 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -84.126 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -110.438 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1263.731287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.731287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.154219 (E_RNA) where: Base-Base interactions energy: -885.618 where: short stacking energy: -371.976 Base-Backbone interact. energy: -1.218 local terms energy: -378.318168 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -70.494 flat angles C4'-P-C4' energy: -81.065 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -110.484 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1249.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.363912 (E_RNA) where: Base-Base interactions energy: -874.047 where: short stacking energy: -364.701 Base-Backbone interact. energy: -0.374 local terms energy: -375.942806 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1209.074128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.074128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.694079 (E_RNA) where: Base-Base interactions energy: -867.506 where: short stacking energy: -362.698 Base-Backbone interact. energy: -1.444 local terms energy: -341.744324 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -107.472 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1171.860761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.860761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.022352 (E_RNA) where: Base-Base interactions energy: -833.840 where: short stacking energy: -348.941 Base-Backbone interact. energy: -1.190 local terms energy: -337.991788 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -100.121 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1114.823211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.823211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.887194 (E_RNA) where: Base-Base interactions energy: -801.753 where: short stacking energy: -326.042 Base-Backbone interact. energy: 0.328 local terms energy: -314.461646 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1150.370587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.370587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.584296 (E_RNA) where: Base-Base interactions energy: -831.223 where: short stacking energy: -355.314 Base-Backbone interact. energy: -0.351 local terms energy: -320.010433 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -102.473 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1057.337075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.337075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.298236 (E_RNA) where: Base-Base interactions energy: -761.714 where: short stacking energy: -312.929 Base-Backbone interact. energy: -3.195 local terms energy: -296.389072 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -87.395 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1054.223885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.223885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.340277 (E_RNA) where: Base-Base interactions energy: -772.569 where: short stacking energy: -310.957 Base-Backbone interact. energy: -0.888 local terms energy: -286.882473 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -91.420 Dist. restrs. and SS energy: 6.116 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1022.809513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.809513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.035174 (E_RNA) where: Base-Base interactions energy: -756.033 where: short stacking energy: -285.136 Base-Backbone interact. energy: 1.617 local terms energy: -276.619545 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1322.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.067928 (E_RNA) where: Base-Base interactions energy: -924.233 where: short stacking energy: -390.915 Base-Backbone interact. energy: -0.639 local terms energy: -398.196131 where: bonds (distance) C4'-P energy: -74.024 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -58.355 tors. eta vs tors. theta energy: -113.397 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1262.054973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.054973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.624311 (E_RNA) where: Base-Base interactions energy: -891.732 where: short stacking energy: -383.669 Base-Backbone interact. energy: -1.402 local terms energy: -369.566954 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -115.942 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1255.671722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.671722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.440605 (E_RNA) where: Base-Base interactions energy: -890.117 where: short stacking energy: -361.716 Base-Backbone interact. energy: -1.457 local terms energy: -364.866869 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -115.738 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1205.951064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.951064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.781808 (E_RNA) where: Base-Base interactions energy: -845.765 where: short stacking energy: -340.316 Base-Backbone interact. energy: -0.233 local terms energy: -360.783540 where: bonds (distance) C4'-P energy: -62.846 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -99.013 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1198.199300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.199300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.553720 (E_RNA) where: Base-Base interactions energy: -860.052 where: short stacking energy: -360.713 Base-Backbone interact. energy: -0.207 local terms energy: -338.294244 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -113.111 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1185.177836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.177836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.233553 (E_RNA) where: Base-Base interactions energy: -843.205 where: short stacking energy: -328.219 Base-Backbone interact. energy: -1.048 local terms energy: -341.980795 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -105.331 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1082.815338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.815338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.618565 (E_RNA) where: Base-Base interactions energy: -762.957 where: short stacking energy: -284.836 Base-Backbone interact. energy: 0.381 local terms energy: -322.042099 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -85.291 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1052.179016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.350602 (E_RNA) where: Base-Base interactions energy: -753.460 where: short stacking energy: -297.621 Base-Backbone interact. energy: 0.405 local terms energy: -305.295198 where: bonds (distance) C4'-P energy: -71.441 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: 6.172 (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: 121 Temperature: 1.300000 Total energy: -1055.310999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.310999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.148094 (E_RNA) where: Base-Base interactions energy: -749.768 where: short stacking energy: -320.985 Base-Backbone interact. energy: 0.539 local terms energy: -308.918488 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -87.980 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1017.620382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.620382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.637030 (E_RNA) where: Base-Base interactions energy: -704.630 where: short stacking energy: -278.406 Base-Backbone interact. energy: -1.254 local terms energy: -315.752616 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -67.304 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1322.247863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.247863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.715924 (E_RNA) where: Base-Base interactions energy: -930.729 where: short stacking energy: -399.910 Base-Backbone interact. energy: -1.377 local terms energy: -390.609251 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -74.544 flat angles C4'-P-C4' energy: -82.601 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -113.193 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1269.395395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.673066 (E_RNA) where: Base-Base interactions energy: -895.961 where: short stacking energy: -385.031 Base-Backbone interact. energy: -1.179 local terms energy: -372.533289 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -77.283 flat angles P-C4'-P energy: -61.313 tors. eta vs tors. theta energy: -110.679 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1261.729774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.729774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.429705 (E_RNA) where: Base-Base interactions energy: -900.754 where: short stacking energy: -369.085 Base-Backbone interact. energy: -1.263 local terms energy: -360.412627 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -56.804 tors. eta vs tors. theta energy: -111.672 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1218.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.014273 (E_RNA) where: Base-Base interactions energy: -855.680 where: short stacking energy: -359.044 Base-Backbone interact. energy: -0.131 local terms energy: -363.204053 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -107.183 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1180.014337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.014337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.125997 (E_RNA) where: Base-Base interactions energy: -820.325 where: short stacking energy: -343.581 Base-Backbone interact. energy: -0.266 local terms energy: -360.534087 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -100.196 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1191.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.616706 (E_RNA) where: Base-Base interactions energy: -855.366 where: short stacking energy: -331.386 Base-Backbone interact. energy: -0.862 local terms energy: -335.388668 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -100.293 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1103.474205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.474205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.992991 (E_RNA) where: Base-Base interactions energy: -787.882 where: short stacking energy: -301.016 Base-Backbone interact. energy: -3.350 local terms energy: -313.760916 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -59.201 tors. eta vs tors. theta energy: -93.712 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1102.995540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.995540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.934047 (E_RNA) where: Base-Base interactions energy: -789.566 where: short stacking energy: -312.759 Base-Backbone interact. energy: -0.997 local terms energy: -321.371108 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -90.339 Dist. restrs. and SS energy: 8.939 (S_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: 122 Temperature: 1.300000 Total energy: -1055.155810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.485997 (E_RNA) where: Base-Base interactions energy: -776.849 where: short stacking energy: -304.805 Base-Backbone interact. energy: 1.582 local terms energy: -284.219122 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -993.459596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.459596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.372114 (E_RNA) where: Base-Base interactions energy: -736.040 where: short stacking energy: -294.034 Base-Backbone interact. energy: -1.059 local terms energy: -264.272946 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1320.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.408214 (E_RNA) where: Base-Base interactions energy: -929.350 where: short stacking energy: -396.856 Base-Backbone interact. energy: -2.370 local terms energy: -389.687718 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -77.689 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -114.756 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1290.905962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.905962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.472276 (E_RNA) where: Base-Base interactions energy: -917.746 where: short stacking energy: -368.762 Base-Backbone interact. energy: 1.136 local terms energy: -374.863071 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -70.739 flat angles C4'-P-C4' energy: -78.302 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -112.964 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1247.044500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.044500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.329892 (E_RNA) where: Base-Base interactions energy: -875.726 where: short stacking energy: -361.320 Base-Backbone interact. energy: -0.084 local terms energy: -371.519857 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -108.349 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1211.824587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.824587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.664529 (E_RNA) where: Base-Base interactions energy: -856.953 where: short stacking energy: -357.090 Base-Backbone interact. energy: -1.041 local terms energy: -354.670573 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -109.341 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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1196.243206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.243206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.898250 (E_RNA) where: Base-Base interactions energy: -840.276 where: short stacking energy: -342.888 Base-Backbone interact. energy: -1.108 local terms energy: -355.514210 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -104.706 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: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1182.869931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.869931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.958911 (E_RNA) where: Base-Base interactions energy: -841.425 where: short stacking energy: -350.118 Base-Backbone interact. energy: -0.908 local terms energy: -341.626088 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -108.255 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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1105.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.073137 (E_RNA) where: Base-Base interactions energy: -779.715 where: short stacking energy: -321.849 Base-Backbone interact. energy: -2.809 local terms energy: -324.548884 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -90.767 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1085.242089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.242089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.138573 (E_RNA) where: Base-Base interactions energy: -765.216 where: short stacking energy: -308.118 Base-Backbone interact. energy: 0.647 local terms energy: -326.569580 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1073.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.526812 (E_RNA) where: Base-Base interactions energy: -796.675 where: short stacking energy: -313.995 Base-Backbone interact. energy: 1.209 local terms energy: -281.061185 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -89.136 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1014.407422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.407422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.185621 (E_RNA) where: Base-Base interactions energy: -745.787 where: short stacking energy: -281.024 Base-Backbone interact. energy: 0.681 local terms energy: -274.079641 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1326.094488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.094488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.777769 (E_RNA) where: Base-Base interactions energy: -935.350 where: short stacking energy: -394.144 Base-Backbone interact. energy: -0.442 local terms energy: -390.984863 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -80.106 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -116.867 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1286.018275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.018275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.382786 (E_RNA) where: Base-Base interactions energy: -901.008 where: short stacking energy: -374.704 Base-Backbone interact. energy: -1.695 local terms energy: -383.680223 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -68.880 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -114.215 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1231.204626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.204626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.450455 (E_RNA) where: Base-Base interactions energy: -864.911 where: short stacking energy: -362.179 Base-Backbone interact. energy: -0.187 local terms energy: -367.352314 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1204.234477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.234477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.916396 (E_RNA) where: Base-Base interactions energy: -864.880 where: short stacking energy: -339.348 Base-Backbone interact. energy: 0.190 local terms energy: -343.226961 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -107.547 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1179.087856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.087856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.136664 (E_RNA) where: Base-Base interactions energy: -841.693 where: short stacking energy: -337.215 Base-Backbone interact. energy: -1.142 local terms energy: -337.301760 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -70.616 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -98.540 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1172.575327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.607573 (E_RNA) where: Base-Base interactions energy: -834.434 where: short stacking energy: -340.399 Base-Backbone interact. energy: -0.534 local terms energy: -338.639436 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -97.271 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1101.905263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.905263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.447094 (E_RNA) where: Base-Base interactions energy: -798.733 where: short stacking energy: -316.416 Base-Backbone interact. energy: 1.197 local terms energy: -309.911390 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -90.131 Dist. restrs. and SS energy: 5.542 (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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1068.658500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.658500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.683786 (E_RNA) where: Base-Base interactions energy: -778.582 where: short stacking energy: -313.300 Base-Backbone interact. energy: 4.959 local terms energy: -300.060965 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -87.048 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1019.250418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.250418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.911263 (E_RNA) where: Base-Base interactions energy: -719.811 where: short stacking energy: -277.678 Base-Backbone interact. energy: -0.836 local terms energy: -300.263402 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -87.185 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1000.274600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.274600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.469419 (E_RNA) where: Base-Base interactions energy: -712.616 where: short stacking energy: -282.095 Base-Backbone interact. energy: -0.150 local terms energy: -295.703671 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -77.908 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1331.314896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.314896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.292317 (E_RNA) where: Base-Base interactions energy: -927.310 where: short stacking energy: -381.850 Base-Backbone interact. energy: 0.512 local terms energy: -405.494321 where: bonds (distance) C4'-P energy: -76.460 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -82.270 flat angles P-C4'-P energy: -59.579 tors. eta vs tors. theta energy: -120.534 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: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1254.536357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.536357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.829034 (E_RNA) where: Base-Base interactions energy: -875.683 where: short stacking energy: -363.910 Base-Backbone interact. energy: -0.803 local terms energy: -378.343724 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -80.502 flat angles P-C4'-P energy: -59.053 tors. eta vs tors. theta energy: -105.399 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1238.498921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.121859 (E_RNA) where: Base-Base interactions energy: -877.233 where: short stacking energy: -363.103 Base-Backbone interact. energy: -0.233 local terms energy: -361.655903 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -104.558 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1227.677233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.677233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.630757 (E_RNA) where: Base-Base interactions energy: -863.751 where: short stacking energy: -359.073 Base-Backbone interact. energy: 1.502 local terms energy: -367.422105 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -117.612 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1180.644153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.644153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.131560 (E_RNA) where: Base-Base interactions energy: -842.103 where: short stacking energy: -336.616 Base-Backbone interact. energy: -0.226 local terms energy: -342.802580 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -102.530 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1176.969008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.969008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.697421 (E_RNA) where: Base-Base interactions energy: -849.890 where: short stacking energy: -349.834 Base-Backbone interact. energy: -0.836 local terms energy: -326.970478 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -97.264 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1104.903956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.903956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.450378 (E_RNA) where: Base-Base interactions energy: -797.563 where: short stacking energy: -325.426 Base-Backbone interact. energy: 0.997 local terms energy: -310.884070 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -86.609 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1029.898121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.898121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.642067 (E_RNA) where: Base-Base interactions energy: -734.052 where: short stacking energy: -281.674 Base-Backbone interact. energy: -0.826 local terms energy: -299.763762 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -85.461 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1026.412422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.412422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.792547 (E_RNA) where: Base-Base interactions energy: -753.292 where: short stacking energy: -307.339 Base-Backbone interact. energy: -1.215 local terms energy: -278.286073 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -995.076941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.076941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.485031 (E_RNA) where: Base-Base interactions energy: -711.371 where: short stacking energy: -269.392 Base-Backbone interact. energy: 0.724 local terms energy: -289.837794 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1299.648037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.648037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.511079 (E_RNA) where: Base-Base interactions energy: -922.238 where: short stacking energy: -385.146 Base-Backbone interact. energy: 1.204 local terms energy: -379.476766 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -81.932 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -116.037 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: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1235.178869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.178869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.958574 (E_RNA) where: Base-Base interactions energy: -878.796 where: short stacking energy: -371.470 Base-Backbone interact. energy: -0.529 local terms energy: -356.633831 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -104.803 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: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1239.398040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.398040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.219765 (E_RNA) where: Base-Base interactions energy: -873.495 where: short stacking energy: -348.843 Base-Backbone interact. energy: -1.175 local terms energy: -365.549201 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -103.857 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1209.412145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.412145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.895040 (E_RNA) where: Base-Base interactions energy: -853.057 where: short stacking energy: -347.294 Base-Backbone interact. energy: -1.085 local terms energy: -355.753243 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -82.090 flat angles P-C4'-P energy: -58.785 tors. eta vs tors. theta energy: -101.980 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1185.804515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.804515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.586207 (E_RNA) where: Base-Base interactions energy: -876.891 where: short stacking energy: -344.469 Base-Backbone interact. energy: -1.844 local terms energy: -310.851144 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -99.640 Dist. restrs. and SS energy: 3.782 (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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1164.869145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.869145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.229567 (E_RNA) where: Base-Base interactions energy: -838.297 where: short stacking energy: -345.310 Base-Backbone interact. energy: -2.836 local terms energy: -326.096485 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -100.914 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1100.985541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.985541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.352076 (E_RNA) where: Base-Base interactions energy: -781.526 where: short stacking energy: -308.651 Base-Backbone interact. energy: -0.586 local terms energy: -321.239979 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -93.307 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1085.362150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.362150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.209619 (E_RNA) where: Base-Base interactions energy: -780.558 where: short stacking energy: -290.388 Base-Backbone interact. energy: -4.150 local terms energy: -304.501303 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1042.298012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.298012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.607354 (E_RNA) where: Base-Base interactions energy: -758.353 where: short stacking energy: -305.148 Base-Backbone interact. energy: -1.116 local terms energy: -286.138517 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -74.542 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -78.458 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1021.677608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.677608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.244793 (E_RNA) where: Base-Base interactions energy: -720.322 where: short stacking energy: -282.385 Base-Backbone interact. energy: -0.341 local terms energy: -310.581322 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -94.364 Dist. restrs. and SS energy: 9.567 (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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1310.884899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.884899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.756952 (E_RNA) where: Base-Base interactions energy: -919.451 where: short stacking energy: -392.784 Base-Backbone interact. energy: 0.082 local terms energy: -392.387619 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -116.792 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1264.924013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.924013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.635386 (E_RNA) where: Base-Base interactions energy: -887.237 where: short stacking energy: -361.432 Base-Backbone interact. energy: 0.465 local terms energy: -378.863643 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -77.762 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -107.222 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1246.295416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.295416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.377550 (E_RNA) where: Base-Base interactions energy: -874.415 where: short stacking energy: -367.521 Base-Backbone interact. energy: -0.825 local terms energy: -372.138332 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -108.651 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1197.715550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.715550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.138249 (E_RNA) where: Base-Base interactions energy: -843.115 where: short stacking energy: -345.429 Base-Backbone interact. energy: -0.654 local terms energy: -355.369214 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -99.740 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1183.853050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.853050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.862312 (E_RNA) where: Base-Base interactions energy: -848.918 where: short stacking energy: -336.391 Base-Backbone interact. energy: -0.547 local terms energy: -337.397707 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -96.460 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1162.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.431552 (E_RNA) where: Base-Base interactions energy: -808.106 where: short stacking energy: -319.108 Base-Backbone interact. energy: 0.244 local terms energy: -356.569943 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -74.303 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -103.717 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1126.308706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.308706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.068383 (E_RNA) where: Base-Base interactions energy: -785.955 where: short stacking energy: -304.310 Base-Backbone interact. energy: 3.099 local terms energy: -347.212114 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -57.901 tors. eta vs tors. theta energy: -93.440 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1088.111824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.111824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.647437 (E_RNA) where: Base-Base interactions energy: -776.667 where: short stacking energy: -312.290 Base-Backbone interact. energy: -0.849 local terms energy: -314.131320 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -62.865 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -96.540 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1037.510654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.510654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.993744 (E_RNA) where: Base-Base interactions energy: -743.028 where: short stacking energy: -283.839 Base-Backbone interact. energy: 0.164 local terms energy: -298.129469 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1014.368262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.368262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.366112 (E_RNA) where: Base-Base interactions energy: -731.215 where: short stacking energy: -284.065 Base-Backbone interact. energy: -0.558 local terms energy: -289.592913 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -77.002 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1283.675064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.675064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.102457 (E_RNA) where: Base-Base interactions energy: -910.382 where: short stacking energy: -390.683 Base-Backbone interact. energy: -1.578 local terms energy: -372.143194 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -113.279 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1300.060108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.060108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.746842 (E_RNA) where: Base-Base interactions energy: -919.537 where: short stacking energy: -382.058 Base-Backbone interact. energy: -1.424 local terms energy: -380.786578 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -55.936 tors. eta vs tors. theta energy: -117.283 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1257.632193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.632193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.097318 (E_RNA) where: Base-Base interactions energy: -890.253 where: short stacking energy: -377.916 Base-Backbone interact. energy: 0.315 local terms energy: -368.159358 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1202.517636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.517636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.374353 (E_RNA) where: Base-Base interactions energy: -852.402 where: short stacking energy: -353.437 Base-Backbone interact. energy: -0.433 local terms energy: -350.540228 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -104.985 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1200.617366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.617366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.411613 (E_RNA) where: Base-Base interactions energy: -851.209 where: short stacking energy: -358.968 Base-Backbone interact. energy: -1.641 local terms energy: -348.561264 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -104.461 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1169.224316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.224316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.968343 (E_RNA) where: Base-Base interactions energy: -849.681 where: short stacking energy: -340.412 Base-Backbone interact. energy: 1.365 local terms energy: -327.610340 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -100.077 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1099.301265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.301265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.208815 (E_RNA) where: Base-Base interactions energy: -777.570 where: short stacking energy: -312.285 Base-Backbone interact. energy: 3.105 local terms energy: -327.744063 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -68.282 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -80.382 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1073.552042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.552042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.118158 (E_RNA) where: Base-Base interactions energy: -764.644 where: short stacking energy: -298.525 Base-Backbone interact. energy: -1.456 local terms energy: -310.017944 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1023.452377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.452377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.527758 (E_RNA) where: Base-Base interactions energy: -756.789 where: short stacking energy: -284.575 Base-Backbone interact. energy: 2.164 local terms energy: -274.902513 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: 6.075 (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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -990.909292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.909292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.915139 (E_RNA) where: Base-Base interactions energy: -722.426 where: short stacking energy: -272.944 Base-Backbone interact. energy: -1.587 local terms energy: -274.901472 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -81.584 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: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1278.853511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.853511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.480526 (E_RNA) where: Base-Base interactions energy: -885.335 where: short stacking energy: -375.908 Base-Backbone interact. energy: -0.349 local terms energy: -393.795734 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -83.204 flat angles P-C4'-P energy: -60.327 tors. eta vs tors. theta energy: -107.602 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1299.399985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.399985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.763962 (E_RNA) where: Base-Base interactions energy: -916.266 where: short stacking energy: -374.229 Base-Backbone interact. energy: -0.062 local terms energy: -386.436261 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -65.829 tors. eta vs tors. theta energy: -115.508 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1275.258752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.258752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.029907 (E_RNA) where: Base-Base interactions energy: -888.441 where: short stacking energy: -371.244 Base-Backbone interact. energy: -0.918 local terms energy: -386.670944 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -121.498 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1209.250877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.250877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.342732 (E_RNA) where: Base-Base interactions energy: -858.026 where: short stacking energy: -351.378 Base-Backbone interact. energy: -0.378 local terms energy: -351.938568 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -107.508 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1213.774440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.774440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.383588 (E_RNA) where: Base-Base interactions energy: -848.033 where: short stacking energy: -344.119 Base-Backbone interact. energy: -1.151 local terms energy: -368.199639 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -85.239 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -105.604 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1162.933489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.933489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.194191 (E_RNA) where: Base-Base interactions energy: -817.486 where: short stacking energy: -307.989 Base-Backbone interact. energy: 0.299 local terms energy: -347.007217 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -69.763 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -91.500 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1076.909381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.909381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.261613 (E_RNA) where: Base-Base interactions energy: -764.628 where: short stacking energy: -306.302 Base-Backbone interact. energy: -1.872 local terms energy: -313.761514 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -86.377 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1066.978539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.978539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.833688 (E_RNA) where: Base-Base interactions energy: -774.170 where: short stacking energy: -305.385 Base-Backbone interact. energy: -1.947 local terms energy: -300.716659 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 9.855 (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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1030.795157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.795157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.558788 (E_RNA) where: Base-Base interactions energy: -743.877 where: short stacking energy: -293.304 Base-Backbone interact. energy: -0.452 local terms energy: -292.230080 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -73.953 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1016.553132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.553132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.789323 (E_RNA) where: Base-Base interactions energy: -727.387 where: short stacking energy: -287.573 Base-Backbone interact. energy: 0.154 local terms energy: -300.556583 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: 11.236 (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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1311.065516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.065516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.445884 (E_RNA) where: Base-Base interactions energy: -936.819 where: short stacking energy: -395.371 Base-Backbone interact. energy: -0.380 local terms energy: -374.246665 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -65.432 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -116.064 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1250.675609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.675609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.692482 (E_RNA) where: Base-Base interactions energy: -884.908 where: short stacking energy: -369.010 Base-Backbone interact. energy: -0.542 local terms energy: -366.242643 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -105.170 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1250.537132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.537132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.144901 (E_RNA) where: Base-Base interactions energy: -886.001 where: short stacking energy: -380.722 Base-Backbone interact. energy: -0.904 local terms energy: -364.239569 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -119.389 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1216.575310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.575310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.531967 (E_RNA) where: Base-Base interactions energy: -852.977 where: short stacking energy: -365.316 Base-Backbone interact. energy: -0.503 local terms energy: -364.052189 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -106.637 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1201.487181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.487181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.340474 (E_RNA) where: Base-Base interactions energy: -861.613 where: short stacking energy: -363.921 Base-Backbone interact. energy: -2.582 local terms energy: -341.145539 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -51.344 tors. eta vs tors. theta energy: -106.392 Dist. restrs. and SS energy: 3.853 (S_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: 130 Temperature: 1.150000 Total energy: -1155.870049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.870049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.183728 (E_RNA) where: Base-Base interactions energy: -828.053 where: short stacking energy: -334.458 Base-Backbone interact. energy: -0.900 local terms energy: -331.230492 where: bonds (distance) C4'-P energy: -68.044 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -94.575 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1071.714832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.714832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.051514 (E_RNA) where: Base-Base interactions energy: -781.368 where: short stacking energy: -310.871 Base-Backbone interact. energy: -0.956 local terms energy: -290.726921 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1064.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.672828 (E_RNA) where: Base-Base interactions energy: -775.665 where: short stacking energy: -298.871 Base-Backbone interact. energy: -1.726 local terms energy: -293.282116 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1034.411118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.411118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.632155 (E_RNA) where: Base-Base interactions energy: -758.658 where: short stacking energy: -290.658 Base-Backbone interact. energy: -2.173 local terms energy: -279.801955 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -75.951 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1042.943447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.943447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.101362 (E_RNA) where: Base-Base interactions energy: -752.255 where: short stacking energy: -287.866 Base-Backbone interact. energy: 7.784 local terms energy: -304.630741 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: 6.158 (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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1307.343272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.343272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.927709 (E_RNA) where: Base-Base interactions energy: -916.863 where: short stacking energy: -382.864 Base-Backbone interact. energy: -0.440 local terms energy: -390.624819 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -56.252 tors. eta vs tors. theta energy: -114.917 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1260.783433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.783433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.720185 (E_RNA) where: Base-Base interactions energy: -880.510 where: short stacking energy: -361.572 Base-Backbone interact. energy: -0.893 local terms energy: -380.450039 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -107.276 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1225.573149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.573149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.236796 (E_RNA) where: Base-Base interactions energy: -884.405 where: short stacking energy: -363.383 Base-Backbone interact. energy: 1.482 local terms energy: -344.314517 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -100.472 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1207.655710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.895261 (E_RNA) where: Base-Base interactions energy: -865.352 where: short stacking energy: -346.051 Base-Backbone interact. energy: -0.195 local terms energy: -344.348099 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -105.355 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1190.530494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.530494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.283002 (E_RNA) where: Base-Base interactions energy: -849.920 where: short stacking energy: -349.844 Base-Backbone interact. energy: -0.850 local terms energy: -340.513415 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -101.746 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1153.444934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.444934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.499837 (E_RNA) where: Base-Base interactions energy: -816.828 where: short stacking energy: -328.238 Base-Backbone interact. energy: -2.333 local terms energy: -337.338189 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -102.663 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1084.688456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.688456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.344638 (E_RNA) where: Base-Base interactions energy: -780.760 where: short stacking energy: -305.927 Base-Backbone interact. energy: -0.454 local terms energy: -307.130861 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -88.132 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1086.973209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.973209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.694782 (E_RNA) where: Base-Base interactions energy: -772.264 where: short stacking energy: -300.659 Base-Backbone interact. energy: 0.314 local terms energy: -319.744930 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -87.097 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1013.719041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.719041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.412394 (E_RNA) where: Base-Base interactions energy: -726.394 where: short stacking energy: -286.943 Base-Backbone interact. energy: -0.236 local terms energy: -294.782647 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 7.693 (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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1010.078981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.078981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.402460 (E_RNA) where: Base-Base interactions energy: -741.436 where: short stacking energy: -302.651 Base-Backbone interact. energy: 1.662 local terms energy: -279.627871 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: 9.323 (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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1310.797290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.797290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.037393 (E_RNA) where: Base-Base interactions energy: -918.798 where: short stacking energy: -389.095 Base-Backbone interact. energy: -1.502 local terms energy: -390.737865 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -81.566 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -116.960 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: 132 Temperature: 0.950000 Total energy: -1284.931073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.931073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.883339 (E_RNA) where: Base-Base interactions energy: -921.617 where: short stacking energy: -375.013 Base-Backbone interact. energy: 0.062 local terms energy: -364.328175 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -106.291 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: 132 Temperature: 1.000000 Total energy: -1236.454993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.454993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.927308 (E_RNA) where: Base-Base interactions energy: -870.354 where: short stacking energy: -367.985 Base-Backbone interact. energy: -0.228 local terms energy: -366.345725 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -107.114 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1215.744958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.744958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.532046 (E_RNA) where: Base-Base interactions energy: -865.990 where: short stacking energy: -359.967 Base-Backbone interact. energy: 0.699 local terms energy: -353.241855 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -59.007 tors. eta vs tors. theta energy: -108.438 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1190.826701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.826701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.542600 (E_RNA) where: Base-Base interactions energy: -846.361 where: short stacking energy: -355.775 Base-Backbone interact. energy: -0.572 local terms energy: -344.610183 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -107.382 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1169.261618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.261618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.337141 (E_RNA) where: Base-Base interactions energy: -835.577 where: short stacking energy: -347.425 Base-Backbone interact. energy: -2.010 local terms energy: -332.750730 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -102.264 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1089.845123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.845123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.811006 (E_RNA) where: Base-Base interactions energy: -809.338 where: short stacking energy: -334.849 Base-Backbone interact. energy: 1.271 local terms energy: -284.744101 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1068.989160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.989160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.317293 (E_RNA) where: Base-Base interactions energy: -781.756 where: short stacking energy: -301.966 Base-Backbone interact. energy: 4.974 local terms energy: -299.535034 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -81.430 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1070.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.049443 (E_RNA) where: Base-Base interactions energy: -767.520 where: short stacking energy: -296.466 Base-Backbone interact. energy: -0.919 local terms energy: -306.609575 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 4.169 (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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -969.788498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.788498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.139323 (E_RNA) where: Base-Base interactions energy: -706.838 where: short stacking energy: -278.677 Base-Backbone interact. energy: 0.167 local terms energy: -273.468361 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: 10.351 (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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1300.530651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.530651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.987570 (E_RNA) where: Base-Base interactions energy: -901.697 where: short stacking energy: -394.517 Base-Backbone interact. energy: -1.441 local terms energy: -397.849176 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -60.496 tors. eta vs tors. theta energy: -120.485 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1253.290106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.831058 (E_RNA) where: Base-Base interactions energy: -895.520 where: short stacking energy: -369.695 Base-Backbone interact. energy: -1.033 local terms energy: -357.278558 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -104.303 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: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1261.093412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.782932 (E_RNA) where: Base-Base interactions energy: -896.416 where: short stacking energy: -376.341 Base-Backbone interact. energy: -0.119 local terms energy: -365.248343 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -116.551 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1214.581822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.581822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.939613 (E_RNA) where: Base-Base interactions energy: -857.413 where: short stacking energy: -371.574 Base-Backbone interact. energy: -0.730 local terms energy: -357.796960 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -79.183 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -110.938 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1198.774971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.774971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.296961 (E_RNA) where: Base-Base interactions energy: -853.353 where: short stacking energy: -352.100 Base-Backbone interact. energy: -0.069 local terms energy: -345.875397 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -72.711 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -100.736 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1169.268318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.268318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.655304 (E_RNA) where: Base-Base interactions energy: -855.713 where: short stacking energy: -334.951 Base-Backbone interact. energy: -0.307 local terms energy: -315.635316 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -95.760 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1069.906482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.906482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.724983 (E_RNA) where: Base-Base interactions energy: -768.894 where: short stacking energy: -297.723 Base-Backbone interact. energy: -3.177 local terms energy: -300.653342 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -83.444 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1076.714864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.714864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.867694 (E_RNA) where: Base-Base interactions energy: -761.603 where: short stacking energy: -301.328 Base-Backbone interact. energy: 1.745 local terms energy: -320.009855 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -90.749 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: 133 Temperature: 1.300000 Total energy: -1032.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.484186 (E_RNA) where: Base-Base interactions energy: -745.078 where: short stacking energy: -280.343 Base-Backbone interact. energy: 2.129 local terms energy: -297.535275 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -70.473 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1001.961409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.961409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.212582 (E_RNA) where: Base-Base interactions energy: -729.896 where: short stacking energy: -295.974 Base-Backbone interact. energy: -1.733 local terms energy: -281.399347 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1304.041688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.041688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.364332 (E_RNA) where: Base-Base interactions energy: -913.439 where: short stacking energy: -381.482 Base-Backbone interact. energy: -0.012 local terms energy: -390.912875 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -117.004 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1248.589839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.589839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.776860 (E_RNA) where: Base-Base interactions energy: -885.594 where: short stacking energy: -378.138 Base-Backbone interact. energy: -2.008 local terms energy: -362.174722 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -109.789 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1265.235189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.235189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.659282 (E_RNA) where: Base-Base interactions energy: -891.252 where: short stacking energy: -361.416 Base-Backbone interact. energy: -2.008 local terms energy: -372.398829 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -115.157 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1217.560630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.560630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.031515 (E_RNA) where: Base-Base interactions energy: -861.435 where: short stacking energy: -352.923 Base-Backbone interact. energy: -1.884 local terms energy: -354.712749 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -72.743 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1172.209374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.209374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.934978 (E_RNA) where: Base-Base interactions energy: -837.050 where: short stacking energy: -318.669 Base-Backbone interact. energy: -0.331 local terms energy: -335.554211 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -94.267 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1173.677795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.677795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.627842 (E_RNA) where: Base-Base interactions energy: -844.821 where: short stacking energy: -357.912 Base-Backbone interact. energy: -0.663 local terms energy: -329.143986 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -109.438 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1090.437666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.437666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.456504 (E_RNA) where: Base-Base interactions energy: -800.313 where: short stacking energy: -308.278 Base-Backbone interact. energy: -0.437 local terms energy: -293.706347 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -81.578 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1070.866443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.866443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.876518 (E_RNA) where: Base-Base interactions energy: -774.691 where: short stacking energy: -315.569 Base-Backbone interact. energy: -0.198 local terms energy: -297.987428 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -88.973 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -984.109863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.109863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.461294 (E_RNA) where: Base-Base interactions energy: -697.614 where: short stacking energy: -284.130 Base-Backbone interact. energy: -1.008 local terms energy: -290.838978 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -78.335 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -993.855020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.855020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.460607 (E_RNA) where: Base-Base interactions energy: -718.390 where: short stacking energy: -268.593 Base-Backbone interact. energy: -1.924 local terms energy: -277.147217 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -78.043 Dist. restrs. and SS energy: 3.606 (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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1312.632251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.632251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.546659 (E_RNA) where: Base-Base interactions energy: -920.798 where: short stacking energy: -377.747 Base-Backbone interact. energy: 0.586 local terms energy: -393.868825 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -118.777 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1276.654375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.654375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.663305 (E_RNA) where: Base-Base interactions energy: -915.698 where: short stacking energy: -372.799 Base-Backbone interact. energy: -1.367 local terms energy: -360.598489 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -56.683 tors. eta vs tors. theta energy: -107.808 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1217.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.908391 (E_RNA) where: Base-Base interactions energy: -862.251 where: short stacking energy: -359.559 Base-Backbone interact. energy: 0.149 local terms energy: -355.807050 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -62.705 tors. eta vs tors. theta energy: -101.680 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1227.929774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.929774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.712298 (E_RNA) where: Base-Base interactions energy: -875.389 where: short stacking energy: -366.764 Base-Backbone interact. energy: -1.028 local terms energy: -352.294661 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -113.870 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1176.867568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.867568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.824222 (E_RNA) where: Base-Base interactions energy: -844.092 where: short stacking energy: -343.960 Base-Backbone interact. energy: -0.849 local terms energy: -332.883041 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -78.482 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -97.491 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: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1181.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.898748 (E_RNA) where: Base-Base interactions energy: -835.091 where: short stacking energy: -349.206 Base-Backbone interact. energy: 0.644 local terms energy: -349.452364 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -76.160 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1109.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.961274 (E_RNA) where: Base-Base interactions energy: -790.198 where: short stacking energy: -322.677 Base-Backbone interact. energy: -0.348 local terms energy: -320.414847 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -70.286 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -89.762 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1082.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.847201 (E_RNA) where: Base-Base interactions energy: -761.059 where: short stacking energy: -305.556 Base-Backbone interact. energy: -1.857 local terms energy: -323.931190 where: bonds (distance) C4'-P energy: -66.615 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -88.653 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -983.550095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.550095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.376356 (E_RNA) where: Base-Base interactions energy: -704.504 where: short stacking energy: -269.545 Base-Backbone interact. energy: 0.001 local terms energy: -283.873313 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1004.146327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.146327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.694661 (E_RNA) where: Base-Base interactions energy: -735.347 where: short stacking energy: -288.938 Base-Backbone interact. energy: 1.502 local terms energy: -273.850073 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1292.985378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.985378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.661488 (E_RNA) where: Base-Base interactions energy: -907.026 where: short stacking energy: -382.201 Base-Backbone interact. energy: -0.736 local terms energy: -385.899534 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -58.526 tors. eta vs tors. theta energy: -110.443 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: 136 Temperature: 0.950000 Total energy: -1255.850447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.850447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.226434 (E_RNA) where: Base-Base interactions energy: -895.164 where: short stacking energy: -382.766 Base-Backbone interact. energy: -1.184 local terms energy: -359.878735 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -74.971 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -112.530 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1240.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.052590 (E_RNA) where: Base-Base interactions energy: -877.479 where: short stacking energy: -372.225 Base-Backbone interact. energy: -0.255 local terms energy: -364.318302 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -59.509 tors. eta vs tors. theta energy: -110.851 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1190.856739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.391162 (E_RNA) where: Base-Base interactions energy: -853.234 where: short stacking energy: -348.747 Base-Backbone interact. energy: -0.460 local terms energy: -337.697176 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -76.651 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -97.450 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1197.642594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.642594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.914857 (E_RNA) where: Base-Base interactions energy: -872.026 where: short stacking energy: -344.707 Base-Backbone interact. energy: -0.808 local terms energy: -326.081077 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -96.952 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1165.999472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.999472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.548519 (E_RNA) where: Base-Base interactions energy: -831.323 where: short stacking energy: -343.563 Base-Backbone interact. energy: -1.173 local terms energy: -335.053001 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -99.881 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1104.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.095696 (E_RNA) where: Base-Base interactions energy: -790.653 where: short stacking energy: -329.646 Base-Backbone interact. energy: 1.890 local terms energy: -319.332204 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -96.358 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1078.234141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.234141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.855284 (E_RNA) where: Base-Base interactions energy: -769.434 where: short stacking energy: -278.223 Base-Backbone interact. energy: -0.555 local terms energy: -314.866024 where: bonds (distance) C4'-P energy: -62.059 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -81.777 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: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1031.271993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.362058 (E_RNA) where: Base-Base interactions energy: -734.479 where: short stacking energy: -285.178 Base-Backbone interact. energy: -0.092 local terms energy: -301.790632 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -956.544025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.544025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.343833 (E_RNA) where: Base-Base interactions energy: -685.154 where: short stacking energy: -267.443 Base-Backbone interact. energy: 0.895 local terms energy: -278.085241 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: 5.800 (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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1285.527035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.527035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.615554 (E_RNA) where: Base-Base interactions energy: -918.076 where: short stacking energy: -376.083 Base-Backbone interact. energy: -0.384 local terms energy: -368.155583 where: bonds (distance) C4'-P energy: -64.406 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -106.295 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1247.431146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.431146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.271786 (E_RNA) where: Base-Base interactions energy: -868.966 where: short stacking energy: -359.011 Base-Backbone interact. energy: 0.869 local terms energy: -382.174836 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -73.349 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -58.905 tors. eta vs tors. theta energy: -108.615 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1232.125211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.125211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.602483 (E_RNA) where: Base-Base interactions energy: -869.750 where: short stacking energy: -357.643 Base-Backbone interact. energy: -0.611 local terms energy: -362.242182 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -73.491 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1219.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.205578 (E_RNA) where: Base-Base interactions energy: -861.989 where: short stacking energy: -347.876 Base-Backbone interact. energy: 1.159 local terms energy: -359.375479 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -81.905 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -104.527 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1197.751124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.751124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.631886 (E_RNA) where: Base-Base interactions energy: -849.635 where: short stacking energy: -359.154 Base-Backbone interact. energy: 1.242 local terms energy: -350.239152 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -66.197 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -102.298 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1159.273192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.273192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.491868 (E_RNA) where: Base-Base interactions energy: -834.834 where: short stacking energy: -322.223 Base-Backbone interact. energy: 0.186 local terms energy: -327.843218 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -91.479 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1106.503944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.503944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.164123 (E_RNA) where: Base-Base interactions energy: -820.804 where: short stacking energy: -312.100 Base-Backbone interact. energy: -2.158 local terms energy: -293.202535 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -84.168 Dist. restrs. and SS energy: 9.660 (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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1062.385038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.385038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.554429 (E_RNA) where: Base-Base interactions energy: -774.672 where: short stacking energy: -286.786 Base-Backbone interact. energy: -2.403 local terms energy: -288.479146 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -77.038 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1033.928467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.928467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.491500 (E_RNA) where: Base-Base interactions energy: -752.704 where: short stacking energy: -294.813 Base-Backbone interact. energy: 1.057 local terms energy: -286.844658 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -981.212771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.212771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.361592 (E_RNA) where: Base-Base interactions energy: -708.918 where: short stacking energy: -278.163 Base-Backbone interact. energy: 1.217 local terms energy: -284.660464 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: 11.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1286.736446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.736446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.209330 (E_RNA) where: Base-Base interactions energy: -902.332 where: short stacking energy: -356.886 Base-Backbone interact. energy: -0.279 local terms energy: -387.598421 where: bonds (distance) C4'-P energy: -69.673 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -74.171 flat angles P-C4'-P energy: -65.653 tors. eta vs tors. theta energy: -112.757 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1268.209405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.209405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.455432 (E_RNA) where: Base-Base interactions energy: -896.605 where: short stacking energy: -366.757 Base-Backbone interact. energy: -0.208 local terms energy: -371.641535 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -78.630 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -113.962 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1230.248503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.248503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.991549 (E_RNA) where: Base-Base interactions energy: -889.387 where: short stacking energy: -358.563 Base-Backbone interact. energy: -0.040 local terms energy: -344.564023 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -100.541 Dist. restrs. and SS energy: 3.743 (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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1199.777733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.777733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.720313 (E_RNA) where: Base-Base interactions energy: -857.933 where: short stacking energy: -353.203 Base-Backbone interact. energy: -0.384 local terms energy: -342.403827 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -99.755 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1187.125546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.125546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.668839 (E_RNA) where: Base-Base interactions energy: -837.702 where: short stacking energy: -335.649 Base-Backbone interact. energy: -1.954 local terms energy: -348.013384 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -97.665 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1178.247731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.247731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.892050 (E_RNA) where: Base-Base interactions energy: -829.550 where: short stacking energy: -341.138 Base-Backbone interact. energy: -0.956 local terms energy: -348.386107 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1073.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.685133 (E_RNA) where: Base-Base interactions energy: -771.103 where: short stacking energy: -297.672 Base-Backbone interact. energy: -1.069 local terms energy: -305.513200 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -88.265 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1099.579007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.579007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.278847 (E_RNA) where: Base-Base interactions energy: -777.825 where: short stacking energy: -302.066 Base-Backbone interact. energy: -0.253 local terms energy: -326.201022 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -85.434 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1035.653394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.346385 (E_RNA) where: Base-Base interactions energy: -765.681 where: short stacking energy: -290.798 Base-Backbone interact. energy: -1.336 local terms energy: -278.329508 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -988.729977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.729977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.007641 (E_RNA) where: Base-Base interactions energy: -713.355 where: short stacking energy: -268.260 Base-Backbone interact. energy: 6.170 local terms energy: -287.822526 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1281.784590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.784590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.869962 (E_RNA) where: Base-Base interactions energy: -888.890 where: short stacking energy: -361.985 Base-Backbone interact. energy: -0.544 local terms energy: -394.435795 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -63.486 tors. eta vs tors. theta energy: -107.665 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1265.619491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.619491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.696383 (E_RNA) where: Base-Base interactions energy: -894.163 where: short stacking energy: -362.734 Base-Backbone interact. energy: -0.362 local terms energy: -375.052365 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -71.469 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -106.942 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1250.039827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.039827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.687972 (E_RNA) where: Base-Base interactions energy: -867.992 where: short stacking energy: -361.456 Base-Backbone interact. energy: -2.506 local terms energy: -380.349315 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -116.620 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1215.448491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.448491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.669282 (E_RNA) where: Base-Base interactions energy: -859.588 where: short stacking energy: -351.775 Base-Backbone interact. energy: -0.289 local terms energy: -356.792603 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -104.874 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1187.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.172512 (E_RNA) where: Base-Base interactions energy: -838.194 where: short stacking energy: -364.037 Base-Backbone interact. energy: 1.183 local terms energy: -351.161121 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -108.357 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1167.453580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.453580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.388443 (E_RNA) where: Base-Base interactions energy: -832.000 where: short stacking energy: -335.070 Base-Backbone interact. energy: -1.071 local terms energy: -335.317464 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -92.816 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1094.600067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.600067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.800258 (E_RNA) where: Base-Base interactions energy: -787.175 where: short stacking energy: -307.205 Base-Backbone interact. energy: -0.216 local terms energy: -312.408698 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -83.961 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1065.267874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.267874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.069306 (E_RNA) where: Base-Base interactions energy: -771.121 where: short stacking energy: -287.811 Base-Backbone interact. energy: -1.480 local terms energy: -297.468364 where: bonds (distance) C4'-P energy: -61.833 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -70.952 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1032.819686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.819686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.319727 (E_RNA) where: Base-Base interactions energy: -739.937 where: short stacking energy: -277.296 Base-Backbone interact. energy: -1.428 local terms energy: -295.954004 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1009.885899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.885899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.904796 (E_RNA) where: Base-Base interactions energy: -736.165 where: short stacking energy: -296.446 Base-Backbone interact. energy: 0.311 local terms energy: -280.050643 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1283.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.150792 (E_RNA) where: Base-Base interactions energy: -905.189 where: short stacking energy: -372.542 Base-Backbone interact. energy: -0.641 local terms energy: -380.320971 where: bonds (distance) C4'-P energy: -70.921 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -72.039 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -113.374 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1257.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.294321 (E_RNA) where: Base-Base interactions energy: -905.364 where: short stacking energy: -364.815 Base-Backbone interact. energy: 1.015 local terms energy: -354.945149 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -102.042 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1245.313851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.313851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.117957 (E_RNA) where: Base-Base interactions energy: -867.011 where: short stacking energy: -365.683 Base-Backbone interact. energy: -0.473 local terms energy: -378.638035 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -82.427 flat angles P-C4'-P energy: -56.576 tors. eta vs tors. theta energy: -110.193 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1216.096832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.096832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.151833 (E_RNA) where: Base-Base interactions energy: -866.977 where: short stacking energy: -360.023 Base-Backbone interact. energy: -0.275 local terms energy: -349.899701 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -110.993 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1194.414191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.414191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.746660 (E_RNA) where: Base-Base interactions energy: -857.466 where: short stacking energy: -340.672 Base-Backbone interact. energy: -1.053 local terms energy: -337.227778 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -96.545 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1170.084575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.084575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.983899 (E_RNA) where: Base-Base interactions energy: -834.231 where: short stacking energy: -333.168 Base-Backbone interact. energy: -1.547 local terms energy: -335.206124 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -93.831 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1093.364756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.364756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.024171 (E_RNA) where: Base-Base interactions energy: -789.266 where: short stacking energy: -313.846 Base-Backbone interact. energy: 1.132 local terms energy: -309.890699 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1056.346684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.346684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.700502 (E_RNA) where: Base-Base interactions energy: -752.100 where: short stacking energy: -285.053 Base-Backbone interact. energy: -0.876 local terms energy: -309.723773 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -77.713 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1042.227592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.227592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.488010 (E_RNA) where: Base-Base interactions energy: -741.876 where: short stacking energy: -311.308 Base-Backbone interact. energy: -1.122 local terms energy: -304.489639 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -93.115 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1020.771397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.771397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.708335 (E_RNA) where: Base-Base interactions energy: -747.524 where: short stacking energy: -291.923 Base-Backbone interact. energy: 5.264 local terms energy: -280.448143 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -77.580 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1297.265906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.265906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.203227 (E_RNA) where: Base-Base interactions energy: -900.402 where: short stacking energy: -387.009 Base-Backbone interact. energy: -1.406 local terms energy: -397.395243 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -57.859 tors. eta vs tors. theta energy: -115.223 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1278.376779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.376779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.868927 (E_RNA) where: Base-Base interactions energy: -906.162 where: short stacking energy: -361.079 Base-Backbone interact. energy: -0.900 local terms energy: -373.979535 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -68.175 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -103.569 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1241.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.280330 (E_RNA) where: Base-Base interactions energy: -890.801 where: short stacking energy: -359.964 Base-Backbone interact. energy: 0.449 local terms energy: -353.928387 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -79.337 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -107.020 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1212.574030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.574030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.238246 (E_RNA) where: Base-Base interactions energy: -845.722 where: short stacking energy: -340.445 Base-Backbone interact. energy: -0.839 local terms energy: -367.095170 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -102.835 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1192.931394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.931394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.461654 (E_RNA) where: Base-Base interactions energy: -861.921 where: short stacking energy: -354.855 Base-Backbone interact. energy: -0.369 local terms energy: -333.171302 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -98.852 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1183.408234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.408234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.166942 (E_RNA) where: Base-Base interactions energy: -840.166 where: short stacking energy: -351.420 Base-Backbone interact. energy: -0.978 local terms energy: -343.023723 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -51.464 tors. eta vs tors. theta energy: -102.914 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1082.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.263973 (E_RNA) where: Base-Base interactions energy: -767.171 where: short stacking energy: -301.083 Base-Backbone interact. energy: 0.457 local terms energy: -320.549715 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -84.277 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1044.577321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.577321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.607578 (E_RNA) where: Base-Base interactions energy: -736.319 where: short stacking energy: -274.210 Base-Backbone interact. energy: 1.198 local terms energy: -315.486852 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -83.792 Dist. restrs. and SS energy: 6.030 (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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1033.465500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.465500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.549081 (E_RNA) where: Base-Base interactions energy: -732.507 where: short stacking energy: -288.922 Base-Backbone interact. energy: 1.784 local terms energy: -309.826255 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1053.541550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.541550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.985349 (E_RNA) where: Base-Base interactions energy: -726.580 where: short stacking energy: -289.768 Base-Backbone interact. energy: -1.026 local terms energy: -330.378944 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1285.375249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.375249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.831358 (E_RNA) where: Base-Base interactions energy: -920.343 where: short stacking energy: -393.793 Base-Backbone interact. energy: -0.027 local terms energy: -365.461409 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -49.262 tors. eta vs tors. theta energy: -117.216 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1268.183186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.183186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.263005 (E_RNA) where: Base-Base interactions energy: -880.321 where: short stacking energy: -367.528 Base-Backbone interact. energy: -0.136 local terms energy: -388.805959 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -118.797 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1235.106407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.106407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.736910 (E_RNA) where: Base-Base interactions energy: -879.891 where: short stacking energy: -361.400 Base-Backbone interact. energy: -0.973 local terms energy: -356.872443 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -112.802 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1203.074829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.074829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.858411 (E_RNA) where: Base-Base interactions energy: -862.776 where: short stacking energy: -369.688 Base-Backbone interact. energy: 0.412 local terms energy: -341.494139 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -112.817 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1193.833002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.833002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.511840 (E_RNA) where: Base-Base interactions energy: -837.045 where: short stacking energy: -344.384 Base-Backbone interact. energy: -0.396 local terms energy: -357.070292 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -105.152 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1171.339843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.339843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.453894 (E_RNA) where: Base-Base interactions energy: -834.798 where: short stacking energy: -347.035 Base-Backbone interact. energy: 0.782 local terms energy: -339.437543 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -56.924 tors. eta vs tors. theta energy: -98.845 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1109.435140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.435140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.976066 (E_RNA) where: Base-Base interactions energy: -817.155 where: short stacking energy: -312.408 Base-Backbone interact. energy: -0.784 local terms energy: -297.037782 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1053.611884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.611884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.757999 (E_RNA) where: Base-Base interactions energy: -759.331 where: short stacking energy: -304.576 Base-Backbone interact. energy: 0.409 local terms energy: -303.835954 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1016.958062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.958062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.301711 (E_RNA) where: Base-Base interactions energy: -725.879 where: short stacking energy: -279.569 Base-Backbone interact. energy: 5.404 local terms energy: -306.825885 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 10.344 (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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1036.201047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.201047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.784362 (E_RNA) where: Base-Base interactions energy: -769.385 where: short stacking energy: -294.935 Base-Backbone interact. energy: 3.949 local terms energy: -276.348246 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -75.760 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1284.243473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.243473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.436637 (E_RNA) where: Base-Base interactions energy: -898.089 where: short stacking energy: -376.516 Base-Backbone interact. energy: -0.174 local terms energy: -386.173965 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -116.145 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1261.081310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.081310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.654957 (E_RNA) where: Base-Base interactions energy: -883.477 where: short stacking energy: -389.553 Base-Backbone interact. energy: 0.766 local terms energy: -381.966673 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -83.137 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -112.613 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1261.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.561508 (E_RNA) where: Base-Base interactions energy: -895.778 where: short stacking energy: -376.329 Base-Backbone interact. energy: 0.240 local terms energy: -366.023334 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -113.737 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1243.761332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.761332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.170220 (E_RNA) where: Base-Base interactions energy: -871.147 where: short stacking energy: -368.503 Base-Backbone interact. energy: -0.211 local terms energy: -372.811955 where: bonds (distance) C4'-P energy: -64.670 bonds (distance) P-C4' energy: -67.371 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -55.397 tors. eta vs tors. theta energy: -111.288 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1185.503432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.503432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.389192 (E_RNA) where: Base-Base interactions energy: -873.992 where: short stacking energy: -343.093 Base-Backbone interact. energy: -0.714 local terms energy: -313.683407 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -94.561 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1161.489824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.489824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.636958 (E_RNA) where: Base-Base interactions energy: -810.374 where: short stacking energy: -329.159 Base-Backbone interact. energy: -0.644 local terms energy: -354.618964 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -74.363 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -96.994 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: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1093.082263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.492073 (E_RNA) where: Base-Base interactions energy: -780.247 where: short stacking energy: -302.600 Base-Backbone interact. energy: 0.203 local terms energy: -317.448064 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -87.178 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1068.880453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.880453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.873135 (E_RNA) where: Base-Base interactions energy: -766.452 where: short stacking energy: -313.591 Base-Backbone interact. energy: 0.018 local terms energy: -304.439881 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -87.924 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1022.622960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.622960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.421999 (E_RNA) where: Base-Base interactions energy: -724.069 where: short stacking energy: -268.350 Base-Backbone interact. energy: -0.155 local terms energy: -302.197482 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -77.867 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1029.751053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.751053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.705097 (E_RNA) where: Base-Base interactions energy: -735.644 where: short stacking energy: -276.782 Base-Backbone interact. energy: -0.639 local terms energy: -298.422739 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1273.219714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.219714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.985628 (E_RNA) where: Base-Base interactions energy: -906.088 where: short stacking energy: -379.846 Base-Backbone interact. energy: -0.306 local terms energy: -368.591307 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -115.882 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1254.253293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.253293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.295175 (E_RNA) where: Base-Base interactions energy: -916.752 where: short stacking energy: -353.454 Base-Backbone interact. energy: -0.934 local terms energy: -339.609188 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -74.912 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -100.001 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1246.118857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.118857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.491443 (E_RNA) where: Base-Base interactions energy: -876.597 where: short stacking energy: -368.658 Base-Backbone interact. energy: -0.814 local terms energy: -369.080692 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -114.209 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1243.314084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.314084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.798876 (E_RNA) where: Base-Base interactions energy: -882.558 where: short stacking energy: -365.353 Base-Backbone interact. energy: -0.320 local terms energy: -360.920247 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -108.628 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1193.704289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.704289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.475179 (E_RNA) where: Base-Base interactions energy: -851.499 where: short stacking energy: -342.762 Base-Backbone interact. energy: -0.436 local terms energy: -344.540554 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -98.523 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1174.600906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.600906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.249637 (E_RNA) where: Base-Base interactions energy: -832.948 where: short stacking energy: -355.662 Base-Backbone interact. energy: -0.361 local terms energy: -342.940715 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -107.038 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1093.865100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.865100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.909268 (E_RNA) where: Base-Base interactions energy: -780.682 where: short stacking energy: -309.561 Base-Backbone interact. energy: -1.868 local terms energy: -315.359623 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: 4.044 (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: 144 Temperature: 1.250000 Total energy: -1071.917642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.917642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.674067 (E_RNA) where: Base-Base interactions energy: -762.764 where: short stacking energy: -289.533 Base-Backbone interact. energy: -2.533 local terms energy: -308.376955 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -77.048 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1063.566722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.566722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.556088 (E_RNA) where: Base-Base interactions energy: -774.446 where: short stacking energy: -295.155 Base-Backbone interact. energy: -0.361 local terms energy: -292.749178 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -974.810736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.810736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.260666 (E_RNA) where: Base-Base interactions energy: -712.014 where: short stacking energy: -274.001 Base-Backbone interact. energy: 3.594 local terms energy: -272.841040 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: 6.450 (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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1271.628114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.628114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.133795 (E_RNA) where: Base-Base interactions energy: -907.030 where: short stacking energy: -374.107 Base-Backbone interact. energy: -1.015 local terms energy: -367.088531 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -73.002 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -109.204 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1258.604473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.604473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.580161 (E_RNA) where: Base-Base interactions energy: -890.660 where: short stacking energy: -381.568 Base-Backbone interact. energy: -0.456 local terms energy: -368.464179 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -79.559 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -112.601 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1266.158369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.158369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.189811 (E_RNA) where: Base-Base interactions energy: -900.588 where: short stacking energy: -386.566 Base-Backbone interact. energy: -1.779 local terms energy: -365.822497 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -67.678 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -112.504 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1221.515195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.515195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.472625 (E_RNA) where: Base-Base interactions energy: -845.164 where: short stacking energy: -349.398 Base-Backbone interact. energy: -0.191 local terms energy: -377.117711 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -109.761 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1219.881045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.881045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.993077 (E_RNA) where: Base-Base interactions energy: -857.071 where: short stacking energy: -358.788 Base-Backbone interact. energy: -0.115 local terms energy: -365.807686 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -64.200 tors. eta vs tors. theta energy: -110.678 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1155.258862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.258862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.241606 (E_RNA) where: Base-Base interactions energy: -830.287 where: short stacking energy: -327.086 Base-Backbone interact. energy: 1.085 local terms energy: -329.039720 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -96.240 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1104.615775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.615775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.999812 (E_RNA) where: Base-Base interactions energy: -790.818 where: short stacking energy: -301.963 Base-Backbone interact. energy: 4.512 local terms energy: -323.693818 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -91.541 Dist. restrs. and SS energy: 5.384 (S_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: 145 Temperature: 1.250000 Total energy: -1065.172663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.172663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.120462 (E_RNA) where: Base-Base interactions energy: -780.141 where: short stacking energy: -314.920 Base-Backbone interact. energy: 0.026 local terms energy: -288.005801 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -83.345 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1046.107380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.107380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.269907 (E_RNA) where: Base-Base interactions energy: -757.281 where: short stacking energy: -309.926 Base-Backbone interact. energy: -1.530 local terms energy: -290.459253 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -86.602 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -994.909071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.909071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.898501 (E_RNA) where: Base-Base interactions energy: -728.630 where: short stacking energy: -274.056 Base-Backbone interact. energy: -0.580 local terms energy: -274.689064 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1286.155884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.155884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.918296 (E_RNA) where: Base-Base interactions energy: -918.206 where: short stacking energy: -381.953 Base-Backbone interact. energy: -1.606 local terms energy: -368.106362 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -111.437 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1269.010472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.010472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.057259 (E_RNA) where: Base-Base interactions energy: -896.807 where: short stacking energy: -371.246 Base-Backbone interact. energy: -0.385 local terms energy: -373.865483 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -108.388 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1258.620062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.620062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.417710 (E_RNA) where: Base-Base interactions energy: -873.700 where: short stacking energy: -382.052 Base-Backbone interact. energy: -0.354 local terms energy: -385.363681 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -116.493 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1222.289675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.289675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.772973 (E_RNA) where: Base-Base interactions energy: -871.858 where: short stacking energy: -357.617 Base-Backbone interact. energy: 2.419 local terms energy: -356.334453 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -109.562 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1197.847335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.847335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.137011 (E_RNA) where: Base-Base interactions energy: -865.067 where: short stacking energy: -377.476 Base-Backbone interact. energy: -0.805 local terms energy: -334.264491 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -110.802 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1178.426842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.426842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.862571 (E_RNA) where: Base-Base interactions energy: -833.584 where: short stacking energy: -343.065 Base-Backbone interact. energy: 2.821 local terms energy: -350.099192 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -79.051 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -101.646 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1096.761385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.761385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.830454 (E_RNA) where: Base-Base interactions energy: -798.989 where: short stacking energy: -316.545 Base-Backbone interact. energy: 0.542 local terms energy: -300.382852 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1068.551057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.551057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.994614 (E_RNA) where: Base-Base interactions energy: -778.386 where: short stacking energy: -317.556 Base-Backbone interact. energy: 2.414 local terms energy: -296.022051 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -86.216 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1054.993446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.993446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.697395 (E_RNA) where: Base-Base interactions energy: -764.380 where: short stacking energy: -309.654 Base-Backbone interact. energy: 2.014 local terms energy: -297.331273 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: 4.704 (S_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: 146 Temperature: 1.350000 Total energy: -978.238276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.238276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.402964 (E_RNA) where: Base-Base interactions energy: -732.020 where: short stacking energy: -278.269 Base-Backbone interact. energy: 0.893 local terms energy: -250.276042 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1288.220856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.220856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.196336 (E_RNA) where: Base-Base interactions energy: -903.134 where: short stacking energy: -365.289 Base-Backbone interact. energy: -0.659 local terms energy: -385.402995 where: bonds (distance) C4'-P energy: -73.598 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -113.537 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1268.675381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.675381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.803671 (E_RNA) where: Base-Base interactions energy: -911.215 where: short stacking energy: -382.647 Base-Backbone interact. energy: -0.721 local terms energy: -359.867285 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -112.535 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1234.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.070829 (E_RNA) where: Base-Base interactions energy: -870.326 where: short stacking energy: -364.158 Base-Backbone interact. energy: -0.254 local terms energy: -364.491129 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -111.410 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1233.826561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.826561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.907939 (E_RNA) where: Base-Base interactions energy: -864.715 where: short stacking energy: -366.282 Base-Backbone interact. energy: -0.146 local terms energy: -373.046513 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -110.112 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1212.108329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.108329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.209227 (E_RNA) where: Base-Base interactions energy: -871.912 where: short stacking energy: -367.908 Base-Backbone interact. energy: -1.257 local terms energy: -340.040275 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -105.751 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1172.090952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.090952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.120903 (E_RNA) where: Base-Base interactions energy: -814.149 where: short stacking energy: -338.916 Base-Backbone interact. energy: -1.041 local terms energy: -357.930990 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -100.552 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1080.049744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.437407 (E_RNA) where: Base-Base interactions energy: -783.459 where: short stacking energy: -304.639 Base-Backbone interact. energy: 0.173 local terms energy: -303.151584 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -88.346 Dist. restrs. and SS energy: 6.388 (S_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: 147 Temperature: 1.250000 Total energy: -1068.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.736585 (E_RNA) where: Base-Base interactions energy: -762.180 where: short stacking energy: -305.997 Base-Backbone interact. energy: 0.930 local terms energy: -310.485740 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -85.450 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1049.735989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.735989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.953024 (E_RNA) where: Base-Base interactions energy: -747.244 where: short stacking energy: -288.484 Base-Backbone interact. energy: -1.337 local terms energy: -309.371552 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -955.890481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.890481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.957709 (E_RNA) where: Base-Base interactions energy: -670.112 where: short stacking energy: -261.044 Base-Backbone interact. energy: 0.873 local terms energy: -295.719110 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 9.067 (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: 148 Temperature: 0.900000 Total energy: -1283.506322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.506322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.379594 (E_RNA) where: Base-Base interactions energy: -887.746 where: short stacking energy: -375.991 Base-Backbone interact. energy: -0.083 local terms energy: -398.550521 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -75.690 flat angles C4'-P-C4' energy: -82.631 flat angles P-C4'-P energy: -54.811 tors. eta vs tors. theta energy: -114.522 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1281.583594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.583594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.213064 (E_RNA) where: Base-Base interactions energy: -902.883 where: short stacking energy: -374.927 Base-Backbone interact. energy: -0.511 local terms energy: -379.818847 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -70.677 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -112.876 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1261.834126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.834126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.030071 (E_RNA) where: Base-Base interactions energy: -902.723 where: short stacking energy: -381.918 Base-Backbone interact. energy: -1.062 local terms energy: -360.244637 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -108.797 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1216.260872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.260872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.674302 (E_RNA) where: Base-Base interactions energy: -854.988 where: short stacking energy: -354.975 Base-Backbone interact. energy: -0.432 local terms energy: -362.254397 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -78.743 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -103.278 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1191.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.456367 (E_RNA) where: Base-Base interactions energy: -829.250 where: short stacking energy: -350.113 Base-Backbone interact. energy: -0.835 local terms energy: -362.372029 where: bonds (distance) C4'-P energy: -74.169 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -110.682 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1167.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.662281 (E_RNA) where: Base-Base interactions energy: -830.558 where: short stacking energy: -327.850 Base-Backbone interact. energy: -0.556 local terms energy: -337.548077 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -100.434 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1087.382068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.071443 (E_RNA) where: Base-Base interactions energy: -781.434 where: short stacking energy: -308.859 Base-Backbone interact. energy: -1.935 local terms energy: -310.702248 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -55.243 tors. eta vs tors. theta energy: -80.359 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1076.609712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.609712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.151201 (E_RNA) where: Base-Base interactions energy: -765.745 where: short stacking energy: -313.134 Base-Backbone interact. energy: -1.007 local terms energy: -314.399375 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -90.629 Dist. restrs. and SS energy: 4.541 (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: 148 Temperature: 1.300000 Total energy: -1033.616227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.616227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.500900 (E_RNA) where: Base-Base interactions energy: -755.224 where: short stacking energy: -302.260 Base-Backbone interact. energy: 1.077 local terms energy: -286.354395 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -78.804 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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -962.489779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.489779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.229385 (E_RNA) where: Base-Base interactions energy: -706.173 where: short stacking energy: -275.645 Base-Backbone interact. energy: -0.719 local terms energy: -260.336911 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1299.368821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.368821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.639440 (E_RNA) where: Base-Base interactions energy: -915.341 where: short stacking energy: -384.065 Base-Backbone interact. energy: -0.090 local terms energy: -386.208386 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -109.828 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1274.922828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.922828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.521661 (E_RNA) where: Base-Base interactions energy: -901.747 where: short stacking energy: -369.832 Base-Backbone interact. energy: -1.170 local terms energy: -372.604241 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -73.842 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -106.292 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1226.890752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.890752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.917274 (E_RNA) where: Base-Base interactions energy: -860.420 where: short stacking energy: -351.794 Base-Backbone interact. energy: -1.310 local terms energy: -368.188014 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -111.786 Dist. restrs. and SS energy: 3.027 (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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1230.637011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.637011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.376166 (E_RNA) where: Base-Base interactions energy: -879.083 where: short stacking energy: -376.007 Base-Backbone interact. energy: -2.232 local terms energy: -350.061925 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -105.726 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1180.843683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.843683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.965544 (E_RNA) where: Base-Base interactions energy: -843.452 where: short stacking energy: -343.938 Base-Backbone interact. energy: -0.527 local terms energy: -337.986512 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -100.294 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1166.219177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.219177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.917145 (E_RNA) where: Base-Base interactions energy: -830.567 where: short stacking energy: -344.496 Base-Backbone interact. energy: 0.941 local terms energy: -337.291516 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -99.962 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1096.262059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.262059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.570228 (E_RNA) where: Base-Base interactions energy: -779.168 where: short stacking energy: -317.434 Base-Backbone interact. energy: -1.094 local terms energy: -319.307870 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -76.377 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -90.059 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1048.799471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.799471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.027909 (E_RNA) where: Base-Base interactions energy: -741.606 where: short stacking energy: -300.541 Base-Backbone interact. energy: -1.075 local terms energy: -312.347052 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -90.519 Dist. restrs. and SS energy: 6.228 (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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1076.969345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.969345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.822764 (E_RNA) where: Base-Base interactions energy: -780.203 where: short stacking energy: -302.247 Base-Backbone interact. energy: -1.902 local terms energy: -301.717331 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -81.793 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -980.638575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.638575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.873057 (E_RNA) where: Base-Base interactions energy: -710.952 where: short stacking energy: -286.781 Base-Backbone interact. energy: 1.065 local terms energy: -275.986154 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1288.918174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.918174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.590711 (E_RNA) where: Base-Base interactions energy: -896.082 where: short stacking energy: -385.504 Base-Backbone interact. energy: 1.723 local terms energy: -398.231857 where: bonds (distance) C4'-P energy: -76.097 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -74.839 flat angles P-C4'-P energy: -62.273 tors. eta vs tors. theta energy: -119.051 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1267.715635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.715635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.293518 (E_RNA) where: Base-Base interactions energy: -881.065 where: short stacking energy: -375.280 Base-Backbone interact. energy: -0.373 local terms energy: -386.855407 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -60.232 tors. eta vs tors. theta energy: -115.435 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1214.344043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.344043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.827290 (E_RNA) where: Base-Base interactions energy: -865.352 where: short stacking energy: -352.066 Base-Backbone interact. energy: -0.953 local terms energy: -348.522498 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -103.028 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1210.392893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.392893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.241129 (E_RNA) where: Base-Base interactions energy: -860.368 where: short stacking energy: -360.994 Base-Backbone interact. energy: -0.720 local terms energy: -353.153555 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -79.638 flat angles P-C4'-P energy: -54.295 tors. eta vs tors. theta energy: -108.618 Dist. restrs. and SS energy: 3.848 (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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1186.573722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.573722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.781185 (E_RNA) where: Base-Base interactions energy: -842.920 where: short stacking energy: -347.015 Base-Backbone interact. energy: -0.467 local terms energy: -344.393873 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -103.482 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1137.405132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.405132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.744998 (E_RNA) where: Base-Base interactions energy: -809.211 where: short stacking energy: -323.464 Base-Backbone interact. energy: -0.777 local terms energy: -328.756458 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -70.644 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -96.486 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1086.594039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.594039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.324938 (E_RNA) where: Base-Base interactions energy: -778.929 where: short stacking energy: -310.033 Base-Backbone interact. energy: -0.990 local terms energy: -309.405969 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -90.090 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1088.813637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.813637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.483912 (E_RNA) where: Base-Base interactions energy: -775.836 where: short stacking energy: -310.042 Base-Backbone interact. energy: 1.599 local terms energy: -317.246787 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -94.716 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1050.454528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.454528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.175183 (E_RNA) where: Base-Base interactions energy: -766.446 where: short stacking energy: -304.246 Base-Backbone interact. energy: 0.802 local terms energy: -290.531179 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -969.847624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.847624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.938905 (E_RNA) where: Base-Base interactions energy: -707.067 where: short stacking energy: -264.673 Base-Backbone interact. energy: 5.171 local terms energy: -275.043502 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: 7.091 (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: 151 Temperature: 0.900000 Total energy: -1296.084763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.084763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.960377 (E_RNA) where: Base-Base interactions energy: -917.157 where: short stacking energy: -388.977 Base-Backbone interact. energy: -0.656 local terms energy: -380.147723 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -111.995 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1268.413070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.413070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.068366 (E_RNA) where: Base-Base interactions energy: -901.264 where: short stacking energy: -370.559 Base-Backbone interact. energy: -0.764 local terms energy: -371.040425 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -71.963 flat angles C4'-P-C4' energy: -69.870 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -110.025 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1220.911291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.911291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.429818 (E_RNA) where: Base-Base interactions energy: -858.548 where: short stacking energy: -347.101 Base-Backbone interact. energy: -1.427 local terms energy: -363.455567 where: bonds (distance) C4'-P energy: -71.589 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -107.908 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1212.501746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.501746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.758987 (E_RNA) where: Base-Base interactions energy: -862.909 where: short stacking energy: -349.520 Base-Backbone interact. energy: 0.709 local terms energy: -354.559190 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -99.214 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1174.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.146455 (E_RNA) where: Base-Base interactions energy: -849.812 where: short stacking energy: -342.275 Base-Backbone interact. energy: 1.589 local terms energy: -326.924031 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -104.548 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1151.830846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.830846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.199565 (E_RNA) where: Base-Base interactions energy: -817.394 where: short stacking energy: -330.413 Base-Backbone interact. energy: -1.931 local terms energy: -336.874639 where: bonds (distance) C4'-P energy: -70.678 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -95.993 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1082.172106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.172106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.501821 (E_RNA) where: Base-Base interactions energy: -781.053 where: short stacking energy: -319.286 Base-Backbone interact. energy: -2.334 local terms energy: -301.114525 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -95.557 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1074.394598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.394598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.874379 (E_RNA) where: Base-Base interactions energy: -785.556 where: short stacking energy: -296.030 Base-Backbone interact. energy: -1.897 local terms energy: -292.421028 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -84.098 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1054.337623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.337623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.090364 (E_RNA) where: Base-Base interactions energy: -764.266 where: short stacking energy: -311.407 Base-Backbone interact. energy: 4.235 local terms energy: -301.059049 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -85.072 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -967.998209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.998209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.889804 (E_RNA) where: Base-Base interactions energy: -716.618 where: short stacking energy: -280.809 Base-Backbone interact. energy: -2.047 local terms energy: -258.224725 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1300.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.073587 (E_RNA) where: Base-Base interactions energy: -902.718 where: short stacking energy: -384.260 Base-Backbone interact. energy: -0.963 local terms energy: -397.392606 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -115.309 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1262.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.692372 (E_RNA) where: Base-Base interactions energy: -895.844 where: short stacking energy: -373.297 Base-Backbone interact. energy: -0.365 local terms energy: -368.482632 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -112.748 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1249.720199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.720199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.153364 (E_RNA) where: Base-Base interactions energy: -894.238 where: short stacking energy: -375.686 Base-Backbone interact. energy: 2.270 local terms energy: -360.282887 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -107.016 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1200.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.181917 (E_RNA) where: Base-Base interactions energy: -851.635 where: short stacking energy: -349.990 Base-Backbone interact. energy: -0.109 local terms energy: -350.437335 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -104.157 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1185.445346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.445346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.481054 (E_RNA) where: Base-Base interactions energy: -843.238 where: short stacking energy: -348.210 Base-Backbone interact. energy: -0.608 local terms energy: -343.635028 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -53.447 tors. eta vs tors. theta energy: -102.335 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1154.218875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.218875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.194204 (E_RNA) where: Base-Base interactions energy: -832.401 where: short stacking energy: -334.938 Base-Backbone interact. energy: -0.147 local terms energy: -322.646794 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -103.423 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1100.534119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.534119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.010207 (E_RNA) where: Base-Base interactions energy: -802.283 where: short stacking energy: -320.033 Base-Backbone interact. energy: -0.662 local terms energy: -307.176039 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1071.680601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.680601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.463461 (E_RNA) where: Base-Base interactions energy: -761.490 where: short stacking energy: -306.760 Base-Backbone interact. energy: 5.741 local terms energy: -317.715076 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -82.640 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1056.076766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.076766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.353427 (E_RNA) where: Base-Base interactions energy: -762.410 where: short stacking energy: -303.255 Base-Backbone interact. energy: 1.062 local terms energy: -298.005294 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -974.018220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.018220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.604712 (E_RNA) where: Base-Base interactions energy: -713.145 where: short stacking energy: -283.119 Base-Backbone interact. energy: 3.297 local terms energy: -272.757258 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -82.799 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1308.721790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.721790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.031654 (E_RNA) where: Base-Base interactions energy: -922.393 where: short stacking energy: -387.126 Base-Backbone interact. energy: 0.154 local terms energy: -390.059519 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -116.872 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1282.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.412119 (E_RNA) where: Base-Base interactions energy: -894.481 where: short stacking energy: -372.658 Base-Backbone interact. energy: -0.821 local terms energy: -390.110410 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -107.821 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1248.289046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.289046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.020687 (E_RNA) where: Base-Base interactions energy: -886.133 where: short stacking energy: -379.186 Base-Backbone interact. energy: -1.222 local terms energy: -361.665651 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1217.600505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.600505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.571749 (E_RNA) where: Base-Base interactions energy: -853.999 where: short stacking energy: -357.189 Base-Backbone interact. energy: -0.377 local terms energy: -364.195804 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -99.266 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1191.598349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.598349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.134390 (E_RNA) where: Base-Base interactions energy: -825.240 where: short stacking energy: -318.260 Base-Backbone interact. energy: -1.466 local terms energy: -368.428275 where: bonds (distance) C4'-P energy: -73.128 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -98.343 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1165.739483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.739483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.811384 (E_RNA) where: Base-Base interactions energy: -834.034 where: short stacking energy: -347.442 Base-Backbone interact. energy: 2.838 local terms energy: -336.616008 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -102.856 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1099.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.747282 (E_RNA) where: Base-Base interactions energy: -787.025 where: short stacking energy: -305.614 Base-Backbone interact. energy: -2.384 local terms energy: -316.338325 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1058.101850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.101850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.081917 (E_RNA) where: Base-Base interactions energy: -763.387 where: short stacking energy: -307.669 Base-Backbone interact. energy: -0.456 local terms energy: -299.238207 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -82.490 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1042.309871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.309871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.532526 (E_RNA) where: Base-Base interactions energy: -750.942 where: short stacking energy: -296.083 Base-Backbone interact. energy: -1.750 local terms energy: -292.840404 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1008.880893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.880893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.512855 (E_RNA) where: Base-Base interactions energy: -733.980 where: short stacking energy: -299.110 Base-Backbone interact. energy: -0.329 local terms energy: -282.203567 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -81.507 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1311.480677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.480677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.918329 (E_RNA) where: Base-Base interactions energy: -932.471 where: short stacking energy: -388.813 Base-Backbone interact. energy: -1.409 local terms energy: -381.038807 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -58.962 tors. eta vs tors. theta energy: -112.909 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1257.062885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.059925 (E_RNA) where: Base-Base interactions energy: -880.902 where: short stacking energy: -367.166 Base-Backbone interact. energy: -0.744 local terms energy: -378.414463 where: bonds (distance) C4'-P energy: -72.964 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -107.474 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1266.084085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.084085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.507840 (E_RNA) where: Base-Base interactions energy: -884.982 where: short stacking energy: -372.739 Base-Backbone interact. energy: -0.455 local terms energy: -381.070410 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -79.087 flat angles P-C4'-P energy: -59.403 tors. eta vs tors. theta energy: -106.266 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1222.861474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.861474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.422699 (E_RNA) where: Base-Base interactions energy: -874.699 where: short stacking energy: -353.914 Base-Backbone interact. energy: -0.111 local terms energy: -348.612784 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -107.696 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1186.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.009359 (E_RNA) where: Base-Base interactions energy: -847.474 where: short stacking energy: -336.756 Base-Backbone interact. energy: -0.792 local terms energy: -341.743233 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -98.496 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1145.926361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.944777 (E_RNA) where: Base-Base interactions energy: -809.238 where: short stacking energy: -321.862 Base-Backbone interact. energy: 0.664 local terms energy: -339.370939 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -99.296 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1091.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.733565 (E_RNA) where: Base-Base interactions energy: -788.195 where: short stacking energy: -318.033 Base-Backbone interact. energy: -0.750 local terms energy: -309.788622 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: 7.699 (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: 154 Temperature: 1.250000 Total energy: -1065.394770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.394770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.554978 (E_RNA) where: Base-Base interactions energy: -780.123 where: short stacking energy: -316.000 Base-Backbone interact. energy: -0.241 local terms energy: -294.190837 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -88.382 Dist. restrs. and SS energy: 9.160 (S_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: 154 Temperature: 1.300000 Total energy: -1041.341377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.346898 (E_RNA) where: Base-Base interactions energy: -745.845 where: short stacking energy: -289.419 Base-Backbone interact. energy: -0.905 local terms energy: -300.596798 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -987.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.843750 (E_RNA) where: Base-Base interactions energy: -739.908 where: short stacking energy: -280.449 Base-Backbone interact. energy: -1.728 local terms energy: -253.207421 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -76.510 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1310.157401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.157401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.436862 (E_RNA) where: Base-Base interactions energy: -924.169 where: short stacking energy: -389.509 Base-Backbone interact. energy: 1.559 local terms energy: -391.827238 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -52.339 tors. eta vs tors. theta energy: -115.838 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1282.639995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.639995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.474148 (E_RNA) where: Base-Base interactions energy: -899.295 where: short stacking energy: -386.352 Base-Backbone interact. energy: -1.040 local terms energy: -383.139818 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -83.486 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -115.310 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1262.308494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.308494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.644052 (E_RNA) where: Base-Base interactions energy: -886.475 where: short stacking energy: -366.730 Base-Backbone interact. energy: -0.730 local terms energy: -378.439398 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -71.429 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -105.721 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1204.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.527581 (E_RNA) where: Base-Base interactions energy: -869.455 where: short stacking energy: -358.346 Base-Backbone interact. energy: -0.586 local terms energy: -337.487125 where: bonds (distance) C4'-P energy: -64.933 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -102.053 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1186.578127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.578127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.934124 (E_RNA) where: Base-Base interactions energy: -848.593 where: short stacking energy: -344.090 Base-Backbone interact. energy: -1.829 local terms energy: -336.512182 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -99.902 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1144.397127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.397127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.709403 (E_RNA) where: Base-Base interactions energy: -807.143 where: short stacking energy: -323.087 Base-Backbone interact. energy: -1.536 local terms energy: -337.030437 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -96.993 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1101.523870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.523870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.831278 (E_RNA) where: Base-Base interactions energy: -788.898 where: short stacking energy: -302.008 Base-Backbone interact. energy: -3.169 local terms energy: -317.764336 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -78.713 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1058.566203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.566203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.082399 (E_RNA) where: Base-Base interactions energy: -769.365 where: short stacking energy: -311.873 Base-Backbone interact. energy: -0.319 local terms energy: -290.397878 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1033.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.039177 (E_RNA) where: Base-Base interactions energy: -743.936 where: short stacking energy: -288.301 Base-Backbone interact. energy: 3.271 local terms energy: -295.374095 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1004.250799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.250799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.852920 (E_RNA) where: Base-Base interactions energy: -724.387 where: short stacking energy: -276.763 Base-Backbone interact. energy: -0.522 local terms energy: -285.944425 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 6.602 (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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1280.242560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.242560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.850751 (E_RNA) where: Base-Base interactions energy: -914.853 where: short stacking energy: -373.857 Base-Backbone interact. energy: -0.578 local terms energy: -368.419049 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -109.196 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1292.681370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.681370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.413353 (E_RNA) where: Base-Base interactions energy: -903.967 where: short stacking energy: -397.744 Base-Backbone interact. energy: 0.870 local terms energy: -390.316553 where: bonds (distance) C4'-P energy: -74.278 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -114.186 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1225.280008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.280008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.096243 (E_RNA) where: Base-Base interactions energy: -870.797 where: short stacking energy: -350.273 Base-Backbone interact. energy: -0.417 local terms energy: -357.882280 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -52.959 tors. eta vs tors. theta energy: -92.403 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1209.301317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.301317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.787694 (E_RNA) where: Base-Base interactions energy: -851.935 where: short stacking energy: -354.640 Base-Backbone interact. energy: -2.526 local terms energy: -358.327066 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -110.126 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1186.043624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.043624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.074657 (E_RNA) where: Base-Base interactions energy: -849.251 where: short stacking energy: -353.932 Base-Backbone interact. energy: -0.588 local terms energy: -337.235729 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -100.788 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1172.739857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.739857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.450730 (E_RNA) where: Base-Base interactions energy: -832.163 where: short stacking energy: -325.956 Base-Backbone interact. energy: 0.004 local terms energy: -341.291850 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -101.587 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1100.078707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.078707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.493554 (E_RNA) where: Base-Base interactions energy: -806.316 where: short stacking energy: -313.003 Base-Backbone interact. energy: 0.618 local terms energy: -299.794780 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -89.667 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1074.429836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.429836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.226575 (E_RNA) where: Base-Base interactions energy: -794.373 where: short stacking energy: -312.763 Base-Backbone interact. energy: 0.836 local terms energy: -282.689697 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1028.535402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.535402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.917391 (E_RNA) where: Base-Base interactions energy: -740.197 where: short stacking energy: -294.609 Base-Backbone interact. energy: 0.188 local terms energy: -292.908717 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -88.660 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1026.142035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.142035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.102024 (E_RNA) where: Base-Base interactions energy: -756.627 where: short stacking energy: -301.916 Base-Backbone interact. energy: 0.043 local terms energy: -273.518624 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -77.799 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1277.268109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.268109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.402631 (E_RNA) where: Base-Base interactions energy: -895.570 where: short stacking energy: -373.838 Base-Backbone interact. energy: -0.633 local terms energy: -384.199375 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -80.166 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -116.148 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1288.096145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.096145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.501072 (E_RNA) where: Base-Base interactions energy: -907.978 where: short stacking energy: -388.232 Base-Backbone interact. energy: -0.970 local terms energy: -379.552800 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -68.799 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -114.271 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1222.614784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.716096 (E_RNA) where: Base-Base interactions energy: -871.899 where: short stacking energy: -350.547 Base-Backbone interact. energy: -1.177 local terms energy: -352.640609 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -103.236 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1213.106248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.106248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.105375 (E_RNA) where: Base-Base interactions energy: -860.148 where: short stacking energy: -355.218 Base-Backbone interact. energy: -0.556 local terms energy: -353.401693 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -102.818 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1175.035247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.035247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.546575 (E_RNA) where: Base-Base interactions energy: -833.652 where: short stacking energy: -347.646 Base-Backbone interact. energy: -0.979 local terms energy: -342.915584 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -100.259 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1120.950336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.950336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.327600 (E_RNA) where: Base-Base interactions energy: -799.162 where: short stacking energy: -329.014 Base-Backbone interact. energy: -2.738 local terms energy: -321.427226 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -96.562 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1116.237122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.237122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.392664 (E_RNA) where: Base-Base interactions energy: -798.453 where: short stacking energy: -321.437 Base-Backbone interact. energy: 0.443 local terms energy: -319.382697 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -92.846 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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1063.227843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.946340 (E_RNA) where: Base-Base interactions energy: -760.448 where: short stacking energy: -290.319 Base-Backbone interact. energy: -0.203 local terms energy: -305.295437 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -76.413 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1060.492599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.492599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.338127 (E_RNA) where: Base-Base interactions energy: -779.843 where: short stacking energy: -312.341 Base-Backbone interact. energy: 5.328 local terms energy: -286.823575 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -92.485 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1009.367407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.367407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.804047 (E_RNA) where: Base-Base interactions energy: -708.282 where: short stacking energy: -283.171 Base-Backbone interact. energy: -0.091 local terms energy: -303.431488 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1295.382263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.591333 (E_RNA) where: Base-Base interactions energy: -896.982 where: short stacking energy: -364.567 Base-Backbone interact. energy: -1.064 local terms energy: -399.545061 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -111.943 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1253.517434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.517434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.811816 (E_RNA) where: Base-Base interactions energy: -884.040 where: short stacking energy: -365.418 Base-Backbone interact. energy: -0.825 local terms energy: -369.946768 where: bonds (distance) C4'-P energy: -68.819 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -113.327 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1228.495215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.754336 (E_RNA) where: Base-Base interactions energy: -877.376 where: short stacking energy: -356.475 Base-Backbone interact. energy: -1.048 local terms energy: -351.330212 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -71.811 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -103.910 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1198.234452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.234452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.192284 (E_RNA) where: Base-Base interactions energy: -844.123 where: short stacking energy: -345.724 Base-Backbone interact. energy: -1.526 local terms energy: -353.544052 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -100.084 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1196.148921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.148921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.793856 (E_RNA) where: Base-Base interactions energy: -854.120 where: short stacking energy: -351.487 Base-Backbone interact. energy: -0.525 local terms energy: -345.148544 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -77.624 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: 3.645 (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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1118.372491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.372491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.645454 (E_RNA) where: Base-Base interactions energy: -807.725 where: short stacking energy: -329.808 Base-Backbone interact. energy: -0.422 local terms energy: -313.498543 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -96.406 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1132.990636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.990636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.823937 (E_RNA) where: Base-Base interactions energy: -807.771 where: short stacking energy: -325.955 Base-Backbone interact. energy: -1.002 local terms energy: -326.050210 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -92.114 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1083.301453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.215012 (E_RNA) where: Base-Base interactions energy: -791.076 where: short stacking energy: -314.770 Base-Backbone interact. energy: -1.920 local terms energy: -293.219436 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1033.868791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.868791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.705752 (E_RNA) where: Base-Base interactions energy: -762.478 where: short stacking energy: -290.354 Base-Backbone interact. energy: -1.481 local terms energy: -274.746534 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -77.382 Dist. restrs. and SS energy: 4.837 (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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -988.339479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.339479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.303779 (E_RNA) where: Base-Base interactions energy: -745.697 where: short stacking energy: -288.886 Base-Backbone interact. energy: 1.966 local terms energy: -250.572897 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1296.276751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.276751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.744574 (E_RNA) where: Base-Base interactions energy: -917.073 where: short stacking energy: -390.595 Base-Backbone interact. energy: 2.661 local terms energy: -385.571918 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -80.845 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -109.193 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1253.182709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.182709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.260352 (E_RNA) where: Base-Base interactions energy: -865.601 where: short stacking energy: -357.884 Base-Backbone interact. energy: -0.725 local terms energy: -387.934529 where: bonds (distance) C4'-P energy: -78.166 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -58.883 tors. eta vs tors. theta energy: -111.569 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1241.272257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.272257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.650688 (E_RNA) where: Base-Base interactions energy: -870.350 where: short stacking energy: -363.145 Base-Backbone interact. energy: -0.996 local terms energy: -373.305109 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -109.488 Dist. restrs. and SS energy: 3.378 (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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1218.095728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.095728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.067240 (E_RNA) where: Base-Base interactions energy: -862.106 where: short stacking energy: -356.887 Base-Backbone interact. energy: -0.215 local terms energy: -356.745942 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -65.719 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -105.239 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1177.717492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.717492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.060905 (E_RNA) where: Base-Base interactions energy: -848.955 where: short stacking energy: -339.537 Base-Backbone interact. energy: -0.590 local terms energy: -332.515779 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -103.784 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1139.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.460990 (E_RNA) where: Base-Base interactions energy: -807.349 where: short stacking energy: -339.378 Base-Backbone interact. energy: 1.249 local terms energy: -335.361157 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -98.546 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1120.351978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.351978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.732418 (E_RNA) where: Base-Base interactions energy: -804.007 where: short stacking energy: -317.239 Base-Backbone interact. energy: 1.367 local terms energy: -319.092564 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -93.659 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1034.552564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.552564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.738907 (E_RNA) where: Base-Base interactions energy: -744.344 where: short stacking energy: -292.044 Base-Backbone interact. energy: 3.081 local terms energy: -297.475775 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1007.938200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.938200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.146270 (E_RNA) where: Base-Base interactions energy: -721.527 where: short stacking energy: -272.842 Base-Backbone interact. energy: -1.212 local terms energy: -289.407160 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1016.909958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.909958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.280262 (E_RNA) where: Base-Base interactions energy: -727.119 where: short stacking energy: -283.435 Base-Backbone interact. energy: -0.005 local terms energy: -293.155571 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -69.573 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1294.675682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.675682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.613789 (E_RNA) where: Base-Base interactions energy: -914.634 where: short stacking energy: -374.715 Base-Backbone interact. energy: -0.472 local terms energy: -382.508090 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -81.005 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -110.505 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1269.700371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.700371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.373561 (E_RNA) where: Base-Base interactions energy: -899.097 where: short stacking energy: -368.991 Base-Backbone interact. energy: -0.734 local terms energy: -370.542239 where: bonds (distance) C4'-P energy: -69.323 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -110.009 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1238.960795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.960795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.715772 (E_RNA) where: Base-Base interactions energy: -867.632 where: short stacking energy: -350.091 Base-Backbone interact. energy: -0.601 local terms energy: -373.482343 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -81.219 flat angles P-C4'-P energy: -58.382 tors. eta vs tors. theta energy: -106.089 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1226.086470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.086470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.655450 (E_RNA) where: Base-Base interactions energy: -863.933 where: short stacking energy: -353.171 Base-Backbone interact. energy: -1.117 local terms energy: -361.605328 where: bonds (distance) C4'-P energy: -67.595 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -102.260 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1171.567011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.567011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.106619 (E_RNA) where: Base-Base interactions energy: -835.534 where: short stacking energy: -333.637 Base-Backbone interact. energy: -0.666 local terms energy: -338.906958 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -68.833 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -97.803 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1124.875862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.875862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.026424 (E_RNA) where: Base-Base interactions energy: -795.543 where: short stacking energy: -311.974 Base-Backbone interact. energy: 2.479 local terms energy: -332.962652 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -90.523 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1138.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.613666 (E_RNA) where: Base-Base interactions energy: -829.170 where: short stacking energy: -328.575 Base-Backbone interact. energy: -0.704 local terms energy: -309.739173 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -92.321 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1053.417988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.417988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.565595 (E_RNA) where: Base-Base interactions energy: -758.620 where: short stacking energy: -284.864 Base-Backbone interact. energy: -0.062 local terms energy: -298.883691 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -80.424 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -997.487834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.487834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.349255 (E_RNA) where: Base-Base interactions energy: -739.415 where: short stacking energy: -290.366 Base-Backbone interact. energy: -2.504 local terms energy: -260.430581 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -83.325 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -972.262532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.262532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.877982 (E_RNA) where: Base-Base interactions energy: -705.950 where: short stacking energy: -261.741 Base-Backbone interact. energy: -1.389 local terms energy: -272.538700 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1295.975835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.975835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.075612 (E_RNA) where: Base-Base interactions energy: -908.539 where: short stacking energy: -384.480 Base-Backbone interact. energy: -0.679 local terms energy: -388.858063 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -111.331 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1249.535273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.535273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.341206 (E_RNA) where: Base-Base interactions energy: -866.591 where: short stacking energy: -365.867 Base-Backbone interact. energy: -0.969 local terms energy: -384.780998 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -74.032 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -112.545 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1257.233816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.233816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.614978 (E_RNA) where: Base-Base interactions energy: -877.978 where: short stacking energy: -376.733 Base-Backbone interact. energy: -1.093 local terms energy: -378.543778 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -110.429 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1232.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.866609 (E_RNA) where: Base-Base interactions energy: -864.040 where: short stacking energy: -360.865 Base-Backbone interact. energy: -1.040 local terms energy: -368.786508 where: bonds (distance) C4'-P energy: -63.390 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -113.260 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1186.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.788397 (E_RNA) where: Base-Base interactions energy: -852.550 where: short stacking energy: -338.942 Base-Backbone interact. energy: 2.493 local terms energy: -337.731618 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -95.921 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1139.777136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.777136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.966398 (E_RNA) where: Base-Base interactions energy: -815.380 where: short stacking energy: -334.700 Base-Backbone interact. energy: 1.372 local terms energy: -326.958077 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -99.670 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1113.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.815866 (E_RNA) where: Base-Base interactions energy: -794.219 where: short stacking energy: -308.462 Base-Backbone interact. energy: 1.287 local terms energy: -321.884800 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1081.289020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.289020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.472006 (E_RNA) where: Base-Base interactions energy: -778.132 where: short stacking energy: -314.311 Base-Backbone interact. energy: -2.948 local terms energy: -303.391874 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -72.654 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1045.070577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.070577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.130901 (E_RNA) where: Base-Base interactions energy: -759.295 where: short stacking energy: -284.576 Base-Backbone interact. energy: -1.130 local terms energy: -287.706178 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1000.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.446888 (E_RNA) where: Base-Base interactions energy: -727.487 where: short stacking energy: -292.995 Base-Backbone interact. energy: 0.437 local terms energy: -276.759081 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1285.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.495917 (E_RNA) where: Base-Base interactions energy: -905.217 where: short stacking energy: -362.953 Base-Backbone interact. energy: -0.588 local terms energy: -383.808613 where: bonds (distance) C4'-P energy: -72.889 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1277.424647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.424647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.493921 (E_RNA) where: Base-Base interactions energy: -911.475 where: short stacking energy: -377.433 Base-Backbone interact. energy: 0.970 local terms energy: -369.989598 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -115.323 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1257.581632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.581632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.230494 (E_RNA) where: Base-Base interactions energy: -877.677 where: short stacking energy: -374.093 Base-Backbone interact. energy: -1.489 local terms energy: -379.063679 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -76.935 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -117.405 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1215.506504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.506504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.392887 (E_RNA) where: Base-Base interactions energy: -866.418 where: short stacking energy: -370.559 Base-Backbone interact. energy: 0.328 local terms energy: -350.302942 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -101.251 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1196.638382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.638382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.007363 (E_RNA) where: Base-Base interactions energy: -847.734 where: short stacking energy: -347.845 Base-Backbone interact. energy: -0.509 local terms energy: -352.764679 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -103.446 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1123.481311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.481311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.334898 (E_RNA) where: Base-Base interactions energy: -796.837 where: short stacking energy: -319.101 Base-Backbone interact. energy: -1.573 local terms energy: -327.924696 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -87.913 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1103.144408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.144408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.361843 (E_RNA) where: Base-Base interactions energy: -803.912 where: short stacking energy: -311.647 Base-Backbone interact. energy: 6.128 local terms energy: -307.577680 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1107.376259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.376259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.281742 (E_RNA) where: Base-Base interactions energy: -811.461 where: short stacking energy: -323.533 Base-Backbone interact. energy: -0.192 local terms energy: -296.628652 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1014.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.275155 (E_RNA) where: Base-Base interactions energy: -724.314 where: short stacking energy: -285.694 Base-Backbone interact. energy: -0.565 local terms energy: -294.395647 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -948.808813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.808813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.864295 (E_RNA) where: Base-Base interactions energy: -715.705 where: short stacking energy: -279.843 Base-Backbone interact. energy: 4.940 local terms energy: -259.098697 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 21.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1294.256720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.256720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.904498 (E_RNA) where: Base-Base interactions energy: -922.137 where: short stacking energy: -382.919 Base-Backbone interact. energy: -1.576 local terms energy: -373.191600 where: bonds (distance) C4'-P energy: -69.441 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -70.053 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -109.718 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1276.166935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.477519 (E_RNA) where: Base-Base interactions energy: -915.627 where: short stacking energy: -381.780 Base-Backbone interact. energy: 1.071 local terms energy: -364.921379 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -73.374 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -113.120 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1257.743978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.743978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.530612 (E_RNA) where: Base-Base interactions energy: -883.382 where: short stacking energy: -373.364 Base-Backbone interact. energy: 0.710 local terms energy: -376.859196 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -75.270 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -113.626 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1232.040723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.040723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.404366 (E_RNA) where: Base-Base interactions energy: -869.311 where: short stacking energy: -363.042 Base-Backbone interact. energy: 0.916 local terms energy: -368.009457 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -74.795 flat angles C4'-P-C4' energy: -78.071 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -110.069 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1201.249261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.249261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.009062 (E_RNA) where: Base-Base interactions energy: -851.803 where: short stacking energy: -355.958 Base-Backbone interact. energy: -0.733 local terms energy: -349.472618 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -76.645 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -106.400 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1134.485950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.485950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.704847 (E_RNA) where: Base-Base interactions energy: -803.626 where: short stacking energy: -333.984 Base-Backbone interact. energy: 3.476 local terms energy: -340.555322 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -97.313 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1082.494208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.494208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.819332 (E_RNA) where: Base-Base interactions energy: -767.155 where: short stacking energy: -298.022 Base-Backbone interact. energy: -0.786 local terms energy: -316.878621 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -90.371 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1136.016607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.016607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.545945 (E_RNA) where: Base-Base interactions energy: -811.293 where: short stacking energy: -326.302 Base-Backbone interact. energy: -0.659 local terms energy: -328.594390 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1039.911463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.911463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.071758 (E_RNA) where: Base-Base interactions energy: -762.314 where: short stacking energy: -301.009 Base-Backbone interact. energy: 0.039 local terms energy: -281.797076 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -79.235 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1033.730938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.954595 (E_RNA) where: Base-Base interactions energy: -737.567 where: short stacking energy: -293.418 Base-Backbone interact. energy: 5.336 local terms energy: -304.723622 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1284.779367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.779367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.216181 (E_RNA) where: Base-Base interactions energy: -911.490 where: short stacking energy: -376.049 Base-Backbone interact. energy: -0.175 local terms energy: -376.365581 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -102.652 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1273.644017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.644017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.362616 (E_RNA) where: Base-Base interactions energy: -889.619 where: short stacking energy: -358.787 Base-Backbone interact. energy: -2.658 local terms energy: -383.085457 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -106.466 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1254.287219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.287219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.079228 (E_RNA) where: Base-Base interactions energy: -877.111 where: short stacking energy: -366.437 Base-Backbone interact. energy: -0.515 local terms energy: -379.453641 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -111.651 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: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1233.213812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.213812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.325949 (E_RNA) where: Base-Base interactions energy: -873.961 where: short stacking energy: -354.325 Base-Backbone interact. energy: 0.572 local terms energy: -366.091896 where: bonds (distance) C4'-P energy: -65.493 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1215.053763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.053763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.565997 (E_RNA) where: Base-Base interactions energy: -848.513 where: short stacking energy: -352.771 Base-Backbone interact. energy: -0.430 local terms energy: -367.623365 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -108.908 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1130.429765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.429765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.719386 (E_RNA) where: Base-Base interactions energy: -807.599 where: short stacking energy: -322.867 Base-Backbone interact. energy: -0.884 local terms energy: -324.236876 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -90.780 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1082.114439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.114439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.348079 (E_RNA) where: Base-Base interactions energy: -781.682 where: short stacking energy: -303.808 Base-Backbone interact. energy: 2.521 local terms energy: -307.187427 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1115.302067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.302067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.702903 (E_RNA) where: Base-Base interactions energy: -810.705 where: short stacking energy: -319.391 Base-Backbone interact. energy: -1.877 local terms energy: -305.121365 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -99.611 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1045.703456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.703456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.441683 (E_RNA) where: Base-Base interactions energy: -767.065 where: short stacking energy: -292.597 Base-Backbone interact. energy: 3.722 local terms energy: -287.098640 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -80.916 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1009.659336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.659336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.736381 (E_RNA) where: Base-Base interactions energy: -741.666 where: short stacking energy: -288.868 Base-Backbone interact. energy: -0.130 local terms energy: -274.940503 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 7.077 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1283.995024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.995024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.609548 (E_RNA) where: Base-Base interactions energy: -909.372 where: short stacking energy: -369.563 Base-Backbone interact. energy: -1.027 local terms energy: -377.209968 where: bonds (distance) C4'-P energy: -70.767 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1279.039738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.039738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.455315 (E_RNA) where: Base-Base interactions energy: -897.457 where: short stacking energy: -369.493 Base-Backbone interact. energy: -1.574 local terms energy: -382.424032 where: bonds (distance) C4'-P energy: -71.722 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -59.619 tors. eta vs tors. theta energy: -104.720 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1241.533058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.533058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.191143 (E_RNA) where: Base-Base interactions energy: -883.513 where: short stacking energy: -376.095 Base-Backbone interact. energy: -1.108 local terms energy: -357.570583 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -108.936 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1212.576679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.926223 (E_RNA) where: Base-Base interactions energy: -872.217 where: short stacking energy: -366.465 Base-Backbone interact. energy: -0.932 local terms energy: -341.776766 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -104.185 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1189.545209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.545209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.041567 (E_RNA) where: Base-Base interactions energy: -841.415 where: short stacking energy: -346.376 Base-Backbone interact. energy: -0.282 local terms energy: -348.344587 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1120.984443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.984443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.784666 (E_RNA) where: Base-Base interactions energy: -802.703 where: short stacking energy: -316.501 Base-Backbone interact. energy: 0.011 local terms energy: -322.092107 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -95.180 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1081.581192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.581192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.262750 (E_RNA) where: Base-Base interactions energy: -778.800 where: short stacking energy: -299.781 Base-Backbone interact. energy: 2.975 local terms energy: -316.437358 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -88.318 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1115.833755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.833755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.085501 (E_RNA) where: Base-Base interactions energy: -793.321 where: short stacking energy: -307.623 Base-Backbone interact. energy: -0.653 local terms energy: -325.111023 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1023.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.905495 (E_RNA) where: Base-Base interactions energy: -744.268 where: short stacking energy: -286.642 Base-Backbone interact. energy: 0.022 local terms energy: -286.660170 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -63.897 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 7.148 (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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1006.901915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.901915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.385490 (E_RNA) where: Base-Base interactions energy: -705.722 where: short stacking energy: -276.718 Base-Backbone interact. energy: 0.356 local terms energy: -307.019556 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1280.873824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.873824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.677434 (E_RNA) where: Base-Base interactions energy: -897.655 where: short stacking energy: -367.493 Base-Backbone interact. energy: -2.877 local terms energy: -383.577218 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1277.577899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.113206 (E_RNA) where: Base-Base interactions energy: -894.854 where: short stacking energy: -367.735 Base-Backbone interact. energy: -0.702 local terms energy: -385.557156 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -72.311 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -59.144 tors. eta vs tors. theta energy: -108.271 Dist. restrs. and SS energy: 3.535 (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: 166 Temperature: 1.000000 Total energy: -1242.308715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.308715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.814550 (E_RNA) where: Base-Base interactions energy: -868.186 where: short stacking energy: -353.856 Base-Backbone interact. energy: 0.120 local terms energy: -374.748330 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -105.360 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1213.537566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.537566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.249575 (E_RNA) where: Base-Base interactions energy: -864.212 where: short stacking energy: -347.803 Base-Backbone interact. energy: -0.614 local terms energy: -351.424287 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -103.450 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1201.225260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.649654 (E_RNA) where: Base-Base interactions energy: -856.035 where: short stacking energy: -351.783 Base-Backbone interact. energy: -0.847 local terms energy: -349.767677 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -74.008 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -102.464 Dist. restrs. and SS energy: 5.424 (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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1108.601720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.601720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.095426 (E_RNA) where: Base-Base interactions energy: -809.521 where: short stacking energy: -314.364 Base-Backbone interact. energy: -2.227 local terms energy: -302.347558 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -88.352 Dist. restrs. and SS energy: 5.494 (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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1100.601594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.601594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.725872 (E_RNA) where: Base-Base interactions energy: -793.849 where: short stacking energy: -318.309 Base-Backbone interact. energy: -0.586 local terms energy: -307.291284 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -88.980 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1120.435512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.435512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.532207 (E_RNA) where: Base-Base interactions energy: -796.314 where: short stacking energy: -305.640 Base-Backbone interact. energy: -1.348 local terms energy: -324.870502 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -97.330 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1051.497207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.497207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.457949 (E_RNA) where: Base-Base interactions energy: -776.952 where: short stacking energy: -301.253 Base-Backbone interact. energy: 0.111 local terms energy: -280.616267 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 5.961 (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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -979.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.206878 (E_RNA) where: Base-Base interactions energy: -704.608 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.271 local terms energy: -282.327729 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: 7.776 (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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1299.083340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.083340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.792741 (E_RNA) where: Base-Base interactions energy: -911.446 where: short stacking energy: -365.825 Base-Backbone interact. energy: -1.304 local terms energy: -389.042758 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -111.652 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1269.462998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.462998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.973804 (E_RNA) where: Base-Base interactions energy: -886.252 where: short stacking energy: -368.299 Base-Backbone interact. energy: 0.962 local terms energy: -386.949866 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -74.336 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -117.178 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1249.356839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.356839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.101120 (E_RNA) where: Base-Base interactions energy: -882.007 where: short stacking energy: -368.408 Base-Backbone interact. energy: -1.662 local terms energy: -368.432031 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -69.816 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -115.849 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1213.069935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.069935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.591807 (E_RNA) where: Base-Base interactions energy: -872.748 where: short stacking energy: -352.862 Base-Backbone interact. energy: -0.620 local terms energy: -340.223015 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -105.457 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1185.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.031697 (E_RNA) where: Base-Base interactions energy: -834.499 where: short stacking energy: -331.879 Base-Backbone interact. energy: 1.096 local terms energy: -355.367389 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -105.763 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1106.636022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.636022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.691222 (E_RNA) where: Base-Base interactions energy: -821.740 where: short stacking energy: -321.269 Base-Backbone interact. energy: 5.614 local terms energy: -291.564934 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -89.053 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1092.734038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.734038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.861794 (E_RNA) where: Base-Base interactions energy: -790.709 where: short stacking energy: -305.711 Base-Backbone interact. energy: -1.213 local terms energy: -304.939691 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -92.524 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1111.899979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.899979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.178951 (E_RNA) where: Base-Base interactions energy: -797.444 where: short stacking energy: -317.199 Base-Backbone interact. energy: -0.866 local terms energy: -318.884784 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1034.151708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.151708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.355152 (E_RNA) where: Base-Base interactions energy: -731.785 where: short stacking energy: -282.089 Base-Backbone interact. energy: 2.910 local terms energy: -313.480265 where: bonds (distance) C4'-P energy: -67.218 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: 8.203 (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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1010.820886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.820886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.874927 (E_RNA) where: Base-Base interactions energy: -741.842 where: short stacking energy: -295.047 Base-Backbone interact. energy: -1.154 local terms energy: -272.878974 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1295.749012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.749012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.611511 (E_RNA) where: Base-Base interactions energy: -910.518 where: short stacking energy: -372.606 Base-Backbone interact. energy: -1.829 local terms energy: -386.264001 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -79.384 flat angles P-C4'-P energy: -62.191 tors. eta vs tors. theta energy: -112.388 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1269.080209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.080209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.235822 (E_RNA) where: Base-Base interactions energy: -888.945 where: short stacking energy: -365.963 Base-Backbone interact. energy: -0.693 local terms energy: -382.598393 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -74.369 flat angles C4'-P-C4' energy: -79.242 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -111.830 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1253.395715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.395715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.800768 (E_RNA) where: Base-Base interactions energy: -883.965 where: short stacking energy: -386.670 Base-Backbone interact. energy: -0.349 local terms energy: -370.486226 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -115.432 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1204.881612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.881612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.367622 (E_RNA) where: Base-Base interactions energy: -865.652 where: short stacking energy: -344.004 Base-Backbone interact. energy: -1.637 local terms energy: -341.078212 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -106.498 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1178.813080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.813080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.127018 (E_RNA) where: Base-Base interactions energy: -855.351 where: short stacking energy: -341.249 Base-Backbone interact. energy: -0.681 local terms energy: -326.095142 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -104.560 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1111.677087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.677087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.651153 (E_RNA) where: Base-Base interactions energy: -811.198 where: short stacking energy: -323.621 Base-Backbone interact. energy: -2.074 local terms energy: -302.378413 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -93.236 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1156.756934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.756934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.406606 (E_RNA) where: Base-Base interactions energy: -828.740 where: short stacking energy: -332.158 Base-Backbone interact. energy: -1.009 local terms energy: -328.657330 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1123.665164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.665164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.486294 (E_RNA) where: Base-Base interactions energy: -808.061 where: short stacking energy: -321.053 Base-Backbone interact. energy: 2.944 local terms energy: -320.369388 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -86.300 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1032.887072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.887072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.384164 (E_RNA) where: Base-Base interactions energy: -753.491 where: short stacking energy: -312.797 Base-Backbone interact. energy: 1.760 local terms energy: -285.653084 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: 4.497 (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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1003.483220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.483220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.980255 (E_RNA) where: Base-Base interactions energy: -706.528 where: short stacking energy: -281.203 Base-Backbone interact. energy: -0.437 local terms energy: -299.015728 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -81.219 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1292.716885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.716885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.776729 (E_RNA) where: Base-Base interactions energy: -904.636 where: short stacking energy: -375.062 Base-Backbone interact. energy: -1.000 local terms energy: -391.248679 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -114.147 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1283.873066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.873066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.847763 (E_RNA) where: Base-Base interactions energy: -911.455 where: short stacking energy: -377.154 Base-Backbone interact. energy: -0.267 local terms energy: -377.002036 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -61.435 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -62.603 tors. eta vs tors. theta energy: -113.261 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1246.812955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.812955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.719810 (E_RNA) where: Base-Base interactions energy: -877.525 where: short stacking energy: -365.405 Base-Backbone interact. energy: -0.319 local terms energy: -369.875669 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -105.300 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1212.645412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.645412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.864195 (E_RNA) where: Base-Base interactions energy: -859.831 where: short stacking energy: -357.903 Base-Backbone interact. energy: -2.242 local terms energy: -352.835276 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -102.080 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1213.737994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.737994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.614868 (E_RNA) where: Base-Base interactions energy: -858.432 where: short stacking energy: -361.317 Base-Backbone interact. energy: -0.865 local terms energy: -357.317691 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -72.526 flat angles C4'-P-C4' energy: -77.810 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -106.652 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1169.474448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.317880 (E_RNA) where: Base-Base interactions energy: -822.993 where: short stacking energy: -327.486 Base-Backbone interact. energy: -1.083 local terms energy: -346.241490 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -102.522 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1102.841629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.841629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.930676 (E_RNA) where: Base-Base interactions energy: -778.578 where: short stacking energy: -318.149 Base-Backbone interact. energy: -3.409 local terms energy: -322.943794 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1065.055976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.055976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.463724 (E_RNA) where: Base-Base interactions energy: -772.309 where: short stacking energy: -293.645 Base-Backbone interact. energy: -3.662 local terms energy: -294.493211 where: bonds (distance) C4'-P energy: -64.656 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1016.759452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.759452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.895461 (E_RNA) where: Base-Base interactions energy: -727.146 where: short stacking energy: -275.763 Base-Backbone interact. energy: -0.435 local terms energy: -291.315097 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1068.281525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.281525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.303289 (E_RNA) where: Base-Base interactions energy: -772.293 where: short stacking energy: -313.005 Base-Backbone interact. energy: 1.256 local terms energy: -299.265882 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -85.293 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1310.625100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.625100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.226514 (E_RNA) where: Base-Base interactions energy: -922.002 where: short stacking energy: -394.616 Base-Backbone interact. energy: -1.484 local terms energy: -387.740703 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -87.078 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -118.568 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1272.163560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.163560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.884844 (E_RNA) where: Base-Base interactions energy: -896.471 where: short stacking energy: -364.460 Base-Backbone interact. energy: -0.815 local terms energy: -378.599036 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -75.108 flat angles C4'-P-C4' energy: -81.479 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -107.174 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1232.857090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.857090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.088837 (E_RNA) where: Base-Base interactions energy: -876.893 where: short stacking energy: -363.313 Base-Backbone interact. energy: -0.747 local terms energy: -358.448445 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -102.537 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1216.001490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.001490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.243012 (E_RNA) where: Base-Base interactions energy: -873.558 where: short stacking energy: -369.447 Base-Backbone interact. energy: -1.826 local terms energy: -341.859218 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -104.469 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1195.230765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.176484 (E_RNA) where: Base-Base interactions energy: -839.321 where: short stacking energy: -342.432 Base-Backbone interact. energy: -0.042 local terms energy: -357.813587 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -67.930 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -107.622 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1153.395092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.395092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.635201 (E_RNA) where: Base-Base interactions energy: -817.493 where: short stacking energy: -321.728 Base-Backbone interact. energy: -0.994 local terms energy: -337.147820 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -97.913 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1130.313824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.313824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.493632 (E_RNA) where: Base-Base interactions energy: -816.322 where: short stacking energy: -327.375 Base-Backbone interact. energy: 1.436 local terms energy: -316.607046 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -92.434 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1040.627595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.627595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.960772 (E_RNA) where: Base-Base interactions energy: -746.287 where: short stacking energy: -286.269 Base-Backbone interact. energy: -0.910 local terms energy: -295.763910 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1022.146512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.146512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.889471 (E_RNA) where: Base-Base interactions energy: -739.956 where: short stacking energy: -277.863 Base-Backbone interact. energy: -2.625 local terms energy: -286.308580 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: 6.743 (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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1019.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.726750 (E_RNA) where: Base-Base interactions energy: -736.687 where: short stacking energy: -286.798 Base-Backbone interact. energy: 0.618 local terms energy: -288.657212 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1304.071921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.071921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.537492 (E_RNA) where: Base-Base interactions energy: -924.223 where: short stacking energy: -385.327 Base-Backbone interact. energy: -0.550 local terms energy: -382.765032 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -71.869 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -111.321 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1253.950339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.950339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.394326 (E_RNA) where: Base-Base interactions energy: -901.688 where: short stacking energy: -368.380 Base-Backbone interact. energy: 5.843 local terms energy: -360.548991 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -73.491 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -100.212 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1226.807875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.807875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.714823 (E_RNA) where: Base-Base interactions energy: -873.925 where: short stacking energy: -348.534 Base-Backbone interact. energy: -0.041 local terms energy: -355.748110 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -103.042 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1221.611666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.611666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.380220 (E_RNA) where: Base-Base interactions energy: -856.184 where: short stacking energy: -345.126 Base-Backbone interact. energy: -1.363 local terms energy: -364.833631 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -108.108 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1187.833058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.833058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.964785 (E_RNA) where: Base-Base interactions energy: -844.227 where: short stacking energy: -343.819 Base-Backbone interact. energy: 0.258 local terms energy: -344.995971 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -57.257 tors. eta vs tors. theta energy: -94.987 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1158.714542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.714542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.965441 (E_RNA) where: Base-Base interactions energy: -839.633 where: short stacking energy: -341.613 Base-Backbone interact. energy: -0.349 local terms energy: -321.983637 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -95.120 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1103.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.839305 (E_RNA) where: Base-Base interactions energy: -810.917 where: short stacking energy: -321.871 Base-Backbone interact. energy: 0.290 local terms energy: -294.212006 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1089.147972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.147972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.066821 (E_RNA) where: Base-Base interactions energy: -780.606 where: short stacking energy: -306.914 Base-Backbone interact. energy: -0.959 local terms energy: -311.501448 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -86.243 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1067.305299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.305299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.466813 (E_RNA) where: Base-Base interactions energy: -773.698 where: short stacking energy: -296.474 Base-Backbone interact. energy: -2.339 local terms energy: -297.429808 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1017.775084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.775084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.962657 (E_RNA) where: Base-Base interactions energy: -731.703 where: short stacking energy: -290.622 Base-Backbone interact. energy: -1.255 local terms energy: -294.004953 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1298.393036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.393036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.788976 (E_RNA) where: Base-Base interactions energy: -932.211 where: short stacking energy: -384.150 Base-Backbone interact. energy: -1.088 local terms energy: -368.489996 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -115.036 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1253.733591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.733591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.017237 (E_RNA) where: Base-Base interactions energy: -891.965 where: short stacking energy: -357.359 Base-Backbone interact. energy: -0.307 local terms energy: -363.889297 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -104.511 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1241.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.190183 (E_RNA) where: Base-Base interactions energy: -869.649 where: short stacking energy: -368.915 Base-Backbone interact. energy: -1.705 local terms energy: -370.836162 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -114.901 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1196.725581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.725581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.838572 (E_RNA) where: Base-Base interactions energy: -847.123 where: short stacking energy: -350.088 Base-Backbone interact. energy: -0.547 local terms energy: -352.168789 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -98.883 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1209.440611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.436301 (E_RNA) where: Base-Base interactions energy: -861.301 where: short stacking energy: -352.260 Base-Backbone interact. energy: 2.639 local terms energy: -351.774316 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -103.388 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1149.701656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.701656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.318167 (E_RNA) where: Base-Base interactions energy: -821.013 where: short stacking energy: -323.544 Base-Backbone interact. energy: -0.569 local terms energy: -329.736202 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1087.410691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.410691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.262840 (E_RNA) where: Base-Base interactions energy: -765.897 where: short stacking energy: -304.773 Base-Backbone interact. energy: 1.364 local terms energy: -324.729834 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1063.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.790442 (E_RNA) where: Base-Base interactions energy: -768.069 where: short stacking energy: -291.231 Base-Backbone interact. energy: -2.075 local terms energy: -302.646555 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -85.428 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1025.558875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.558875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.950260 (E_RNA) where: Base-Base interactions energy: -732.866 where: short stacking energy: -289.669 Base-Backbone interact. energy: 1.742 local terms energy: -304.826317 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1035.566499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.566499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.700506 (E_RNA) where: Base-Base interactions energy: -763.985 where: short stacking energy: -294.051 Base-Backbone interact. energy: -2.294 local terms energy: -275.421374 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -77.716 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1321.573163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.573163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.069952 (E_RNA) where: Base-Base interactions energy: -931.142 where: short stacking energy: -392.734 Base-Backbone interact. energy: -1.100 local terms energy: -391.828012 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -116.339 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1246.809656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.809656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.249536 (E_RNA) where: Base-Base interactions energy: -879.361 where: short stacking energy: -355.144 Base-Backbone interact. energy: 0.867 local terms energy: -370.756078 where: bonds (distance) C4'-P energy: -65.676 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -107.231 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1241.383979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.383979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.389837 (E_RNA) where: Base-Base interactions energy: -868.521 where: short stacking energy: -372.613 Base-Backbone interact. energy: -0.622 local terms energy: -373.246760 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -71.575 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -111.271 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1212.547598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.547598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.500404 (E_RNA) where: Base-Base interactions energy: -867.636 where: short stacking energy: -351.231 Base-Backbone interact. energy: -1.154 local terms energy: -345.710257 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -102.673 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1209.926418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.926418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.906044 (E_RNA) where: Base-Base interactions energy: -848.090 where: short stacking energy: -353.817 Base-Backbone interact. energy: -0.320 local terms energy: -362.495970 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -79.623 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -114.067 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1149.852435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.852435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.738456 (E_RNA) where: Base-Base interactions energy: -843.459 where: short stacking energy: -339.870 Base-Backbone interact. energy: -0.542 local terms energy: -309.738149 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -94.426 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1100.644547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.644547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.520100 (E_RNA) where: Base-Base interactions energy: -791.487 where: short stacking energy: -317.784 Base-Backbone interact. energy: 7.499 local terms energy: -318.532226 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1063.987877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.987877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.670295 (E_RNA) where: Base-Base interactions energy: -765.920 where: short stacking energy: -310.785 Base-Backbone interact. energy: -1.609 local terms energy: -302.141381 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -86.500 Dist. restrs. and SS energy: 5.682 (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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1043.156660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.156660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.247801 (E_RNA) where: Base-Base interactions energy: -749.387 where: short stacking energy: -309.537 Base-Backbone interact. energy: -0.936 local terms energy: -295.924425 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -93.249 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1014.683812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.683812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.737403 (E_RNA) where: Base-Base interactions energy: -735.969 where: short stacking energy: -286.724 Base-Backbone interact. energy: 2.710 local terms energy: -292.478187 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -64.840 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -81.501 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1292.364647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.364647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.947386 (E_RNA) where: Base-Base interactions energy: -926.547 where: short stacking energy: -375.670 Base-Backbone interact. energy: -0.205 local terms energy: -367.195570 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -114.753 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1268.182018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.182018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.375687 (E_RNA) where: Base-Base interactions energy: -903.157 where: short stacking energy: -373.541 Base-Backbone interact. energy: -0.419 local terms energy: -366.805634 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1259.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.159104 (E_RNA) where: Base-Base interactions energy: -905.351 where: short stacking energy: -370.843 Base-Backbone interact. energy: -0.677 local terms energy: -357.130780 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -108.452 Dist. restrs. and SS energy: 4.034 (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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1228.223265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.073911 (E_RNA) where: Base-Base interactions energy: -871.883 where: short stacking energy: -368.581 Base-Backbone interact. energy: -1.054 local terms energy: -356.136597 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -71.831 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: -109.055 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1217.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.271989 (E_RNA) where: Base-Base interactions energy: -864.858 where: short stacking energy: -358.684 Base-Backbone interact. energy: -0.286 local terms energy: -354.127089 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -99.254 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1168.479143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.479143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.705120 (E_RNA) where: Base-Base interactions energy: -826.598 where: short stacking energy: -336.680 Base-Backbone interact. energy: -1.892 local terms energy: -341.214614 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -98.701 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1088.863483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.863483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.253845 (E_RNA) where: Base-Base interactions energy: -786.576 where: short stacking energy: -312.728 Base-Backbone interact. energy: 3.078 local terms energy: -311.755748 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -92.250 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1033.848564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.848564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.772336 (E_RNA) where: Base-Base interactions energy: -760.371 where: short stacking energy: -294.128 Base-Backbone interact. energy: -0.731 local terms energy: -277.670582 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 4.924 (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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1041.001487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.001487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.741968 (E_RNA) where: Base-Base interactions energy: -747.708 where: short stacking energy: -288.893 Base-Backbone interact. energy: -0.268 local terms energy: -293.765738 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1035.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.458274 (E_RNA) where: Base-Base interactions energy: -734.578 where: short stacking energy: -282.809 Base-Backbone interact. energy: 1.844 local terms energy: -311.724033 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 8.578 (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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1309.958154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.958154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.568050 (E_RNA) where: Base-Base interactions energy: -913.678 where: short stacking energy: -375.138 Base-Backbone interact. energy: -1.693 local terms energy: -397.447596 where: bonds (distance) C4'-P energy: -79.303 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -113.878 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1295.746877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.746877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.301540 (E_RNA) where: Base-Base interactions energy: -899.725 where: short stacking energy: -377.598 Base-Backbone interact. energy: -1.597 local terms energy: -394.979426 where: bonds (distance) C4'-P energy: -67.313 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -115.994 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1228.690477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.690477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.592870 (E_RNA) where: Base-Base interactions energy: -861.645 where: short stacking energy: -356.871 Base-Backbone interact. energy: -0.970 local terms energy: -366.977723 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -110.830 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1222.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.985017 (E_RNA) where: Base-Base interactions energy: -859.368 where: short stacking energy: -361.927 Base-Backbone interact. energy: 2.209 local terms energy: -365.826201 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -58.721 tors. eta vs tors. theta energy: -114.313 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1193.853719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.853719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.870140 (E_RNA) where: Base-Base interactions energy: -848.797 where: short stacking energy: -356.150 Base-Backbone interact. energy: 0.450 local terms energy: -346.523301 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -108.218 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1151.468419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.468419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.958055 (E_RNA) where: Base-Base interactions energy: -817.462 where: short stacking energy: -323.542 Base-Backbone interact. energy: -1.849 local terms energy: -332.646767 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -70.736 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1092.201840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.201840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.498207 (E_RNA) where: Base-Base interactions energy: -778.194 where: short stacking energy: -309.612 Base-Backbone interact. energy: -0.684 local terms energy: -317.620131 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -89.268 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1067.274040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.274040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.487037 (E_RNA) where: Base-Base interactions energy: -768.227 where: short stacking energy: -303.370 Base-Backbone interact. energy: -1.085 local terms energy: -301.174817 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1020.666797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.666797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.740655 (E_RNA) where: Base-Base interactions energy: -749.235 where: short stacking energy: -282.478 Base-Backbone interact. energy: -1.380 local terms energy: -271.125871 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1012.259474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.259474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.133644 (E_RNA) where: Base-Base interactions energy: -728.139 where: short stacking energy: -284.222 Base-Backbone interact. energy: -0.891 local terms energy: -287.103410 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -82.146 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1310.030179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.030179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.987053 (E_RNA) where: Base-Base interactions energy: -928.555 where: short stacking energy: -380.516 Base-Backbone interact. energy: -0.451 local terms energy: -381.980827 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -114.569 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1284.959013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.959013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.074595 (E_RNA) where: Base-Base interactions energy: -904.418 where: short stacking energy: -388.735 Base-Backbone interact. energy: 0.118 local terms energy: -383.774236 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -74.461 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -118.330 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1242.045099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.045099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.607478 (E_RNA) where: Base-Base interactions energy: -893.215 where: short stacking energy: -375.701 Base-Backbone interact. energy: 0.736 local terms energy: -350.128569 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -113.430 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1245.062330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.062330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.943814 (E_RNA) where: Base-Base interactions energy: -866.801 where: short stacking energy: -358.778 Base-Backbone interact. energy: -0.268 local terms energy: -378.874160 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -50.201 tors. eta vs tors. theta energy: -118.700 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1200.549535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.549535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.992814 (E_RNA) where: Base-Base interactions energy: -850.738 where: short stacking energy: -358.646 Base-Backbone interact. energy: -0.477 local terms energy: -349.777521 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -106.581 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1172.459078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.459078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.438495 (E_RNA) where: Base-Base interactions energy: -829.877 where: short stacking energy: -338.598 Base-Backbone interact. energy: 0.114 local terms energy: -343.676306 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -109.120 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1080.108193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.108193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.265888 (E_RNA) where: Base-Base interactions energy: -756.912 where: short stacking energy: -310.035 Base-Backbone interact. energy: -0.120 local terms energy: -327.234260 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1087.498849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.498849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.968442 (E_RNA) where: Base-Base interactions energy: -773.395 where: short stacking energy: -308.564 Base-Backbone interact. energy: -0.507 local terms energy: -325.066161 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -91.306 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1061.397524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.397524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.523501 (E_RNA) where: Base-Base interactions energy: -757.378 where: short stacking energy: -297.703 Base-Backbone interact. energy: 8.365 local terms energy: -313.510419 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -85.001 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1014.084179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.084179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.699413 (E_RNA) where: Base-Base interactions energy: -723.434 where: short stacking energy: -273.709 Base-Backbone interact. energy: 0.672 local terms energy: -295.938036 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -75.563 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1307.482472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.931908 (E_RNA) where: Base-Base interactions energy: -935.060 where: short stacking energy: -380.595 Base-Backbone interact. energy: -1.331 local terms energy: -373.540675 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -78.873 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -112.649 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1286.218544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.218544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.764689 (E_RNA) where: Base-Base interactions energy: -918.377 where: short stacking energy: -385.791 Base-Backbone interact. energy: 0.731 local terms energy: -372.119017 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -66.161 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -109.373 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1240.818787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.818787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.380856 (E_RNA) where: Base-Base interactions energy: -872.763 where: short stacking energy: -373.965 Base-Backbone interact. energy: -0.177 local terms energy: -368.441007 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -50.933 tors. eta vs tors. theta energy: -113.327 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1241.675767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.675767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.426355 (E_RNA) where: Base-Base interactions energy: -877.558 where: short stacking energy: -348.747 Base-Backbone interact. energy: -0.292 local terms energy: -364.576223 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -109.676 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1186.226955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.226955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.106327 (E_RNA) where: Base-Base interactions energy: -834.382 where: short stacking energy: -350.750 Base-Backbone interact. energy: -0.163 local terms energy: -353.795073 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1166.734198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.734198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.802889 (E_RNA) where: Base-Base interactions energy: -825.973 where: short stacking energy: -328.427 Base-Backbone interact. energy: 0.196 local terms energy: -342.025444 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -100.662 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1098.520929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.520929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.132756 (E_RNA) where: Base-Base interactions energy: -794.936 where: short stacking energy: -309.865 Base-Backbone interact. energy: -1.821 local terms energy: -310.376109 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: 8.612 (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: 177 Temperature: 1.250000 Total energy: -1068.723655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.723655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.218872 (E_RNA) where: Base-Base interactions energy: -755.885 where: short stacking energy: -298.086 Base-Backbone interact. energy: -0.264 local terms energy: -314.070248 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -84.118 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1059.649846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.649846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.076126 (E_RNA) where: Base-Base interactions energy: -760.652 where: short stacking energy: -304.228 Base-Backbone interact. energy: -1.445 local terms energy: -302.978424 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -88.751 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1018.490279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.490279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.059516 (E_RNA) where: Base-Base interactions energy: -720.943 where: short stacking energy: -282.021 Base-Backbone interact. energy: -1.464 local terms energy: -298.652482 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1312.829704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.829704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.196315 (E_RNA) where: Base-Base interactions energy: -927.613 where: short stacking energy: -377.261 Base-Backbone interact. energy: -1.827 local terms energy: -386.756602 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -79.016 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -108.600 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1261.788302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.788302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.030872 (E_RNA) where: Base-Base interactions energy: -894.108 where: short stacking energy: -363.113 Base-Backbone interact. energy: -1.895 local terms energy: -369.027964 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -57.294 tors. eta vs tors. theta energy: -101.766 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1241.899530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.899530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.909811 (E_RNA) where: Base-Base interactions energy: -873.406 where: short stacking energy: -366.908 Base-Backbone interact. energy: -1.190 local terms energy: -368.313292 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -69.900 flat angles P-C4'-P energy: -62.679 tors. eta vs tors. theta energy: -104.639 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1228.585404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.585404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.519360 (E_RNA) where: Base-Base interactions energy: -845.716 where: short stacking energy: -348.992 Base-Backbone interact. energy: 4.527 local terms energy: -388.330298 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -116.953 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1201.623852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.623852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.098891 (E_RNA) where: Base-Base interactions energy: -848.347 where: short stacking energy: -351.396 Base-Backbone interact. energy: -0.742 local terms energy: -353.010189 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -106.734 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1173.939738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.939738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.193110 (E_RNA) where: Base-Base interactions energy: -830.209 where: short stacking energy: -336.152 Base-Backbone interact. energy: -2.369 local terms energy: -341.615500 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1089.663789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.663789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.083010 (E_RNA) where: Base-Base interactions energy: -781.665 where: short stacking energy: -303.932 Base-Backbone interact. energy: -1.262 local terms energy: -312.155674 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -86.758 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1065.596945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.596945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.791754 (E_RNA) where: Base-Base interactions energy: -766.897 where: short stacking energy: -307.383 Base-Backbone interact. energy: 0.825 local terms energy: -308.720437 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -83.511 Dist. restrs. and SS energy: 9.195 (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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1062.980407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.980407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.824660 (E_RNA) where: Base-Base interactions energy: -755.262 where: short stacking energy: -311.568 Base-Backbone interact. energy: 3.714 local terms energy: -315.275803 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -90.588 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: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1030.073174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.073174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.387980 (E_RNA) where: Base-Base interactions energy: -741.228 where: short stacking energy: -297.809 Base-Backbone interact. energy: -0.380 local terms energy: -290.779443 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -92.022 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1316.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.616899 (E_RNA) where: Base-Base interactions energy: -954.786 where: short stacking energy: -383.796 Base-Backbone interact. energy: -1.215 local terms energy: -363.615931 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -79.509 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -110.323 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1256.112506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.112506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.961537 (E_RNA) where: Base-Base interactions energy: -886.157 where: short stacking energy: -358.831 Base-Backbone interact. energy: -3.477 local terms energy: -367.327115 where: bonds (distance) C4'-P energy: -63.664 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -78.821 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -101.448 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1232.809353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.809353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.649097 (E_RNA) where: Base-Base interactions energy: -871.451 where: short stacking energy: -352.271 Base-Backbone interact. energy: -0.631 local terms energy: -361.715222 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -108.952 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1203.908073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.908073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.205142 (E_RNA) where: Base-Base interactions energy: -848.246 where: short stacking energy: -353.095 Base-Backbone interact. energy: -1.010 local terms energy: -356.551890 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -63.765 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -107.297 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1198.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.468823 (E_RNA) where: Base-Base interactions energy: -854.691 where: short stacking energy: -355.725 Base-Backbone interact. energy: -0.214 local terms energy: -346.563541 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -110.150 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: 179 Temperature: 1.150000 Total energy: -1111.149494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.149494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.384096 (E_RNA) where: Base-Base interactions energy: -778.743 where: short stacking energy: -300.915 Base-Backbone interact. energy: 0.462 local terms energy: -337.103414 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -73.999 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1151.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.900806 (E_RNA) where: Base-Base interactions energy: -810.392 where: short stacking energy: -314.914 Base-Backbone interact. energy: -0.875 local terms energy: -341.633801 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -100.089 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1082.060590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.060590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.194432 (E_RNA) where: Base-Base interactions energy: -787.349 where: short stacking energy: -299.665 Base-Backbone interact. energy: -1.780 local terms energy: -300.065629 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -86.426 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1045.035975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.035975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.212797 (E_RNA) where: Base-Base interactions energy: -751.366 where: short stacking energy: -293.042 Base-Backbone interact. energy: -3.623 local terms energy: -295.223438 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1011.995249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.995249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.252571 (E_RNA) where: Base-Base interactions energy: -756.242 where: short stacking energy: -285.944 Base-Backbone interact. energy: 2.636 local terms energy: -267.646934 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: 9.257 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1299.121109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.121109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.280558 (E_RNA) where: Base-Base interactions energy: -936.807 where: short stacking energy: -380.873 Base-Backbone interact. energy: -0.829 local terms energy: -363.645012 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -104.389 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1275.030350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.030350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.371788 (E_RNA) where: Base-Base interactions energy: -905.255 where: short stacking energy: -379.635 Base-Backbone interact. energy: 0.472 local terms energy: -373.588315 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -81.641 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -115.802 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: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1232.216115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.216115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.286795 (E_RNA) where: Base-Base interactions energy: -867.893 where: short stacking energy: -366.177 Base-Backbone interact. energy: -2.079 local terms energy: -363.314457 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -105.938 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1230.172923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.172923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.454503 (E_RNA) where: Base-Base interactions energy: -850.455 where: short stacking energy: -352.683 Base-Backbone interact. energy: -0.682 local terms energy: -379.318150 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -112.649 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1190.253307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.253307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.392973 (E_RNA) where: Base-Base interactions energy: -835.480 where: short stacking energy: -354.559 Base-Backbone interact. energy: -2.408 local terms energy: -356.505136 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -57.375 tors. eta vs tors. theta energy: -108.360 Dist. restrs. and SS energy: 4.140 (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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1115.815211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.815211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.801448 (E_RNA) where: Base-Base interactions energy: -791.175 where: short stacking energy: -324.097 Base-Backbone interact. energy: -1.495 local terms energy: -326.130785 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -97.487 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1165.841875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.841875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.968418 (E_RNA) where: Base-Base interactions energy: -832.342 where: short stacking energy: -327.227 Base-Backbone interact. energy: -0.206 local terms energy: -336.420425 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -100.221 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1072.079084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.079084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.901232 (E_RNA) where: Base-Base interactions energy: -769.978 where: short stacking energy: -308.855 Base-Backbone interact. energy: -0.716 local terms energy: -305.206880 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -94.026 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1037.999776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.999776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.444836 (E_RNA) where: Base-Base interactions energy: -750.173 where: short stacking energy: -289.082 Base-Backbone interact. energy: -2.396 local terms energy: -287.875571 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1008.796189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.796189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.936124 (E_RNA) where: Base-Base interactions energy: -729.402 where: short stacking energy: -274.885 Base-Backbone interact. energy: -1.160 local terms energy: -285.374000 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -86.684 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1288.384113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.384113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.486824 (E_RNA) where: Base-Base interactions energy: -909.453 where: short stacking energy: -365.723 Base-Backbone interact. energy: -2.246 local terms energy: -379.787417 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -59.982 tors. eta vs tors. theta energy: -104.413 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1256.365217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.365217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.582139 (E_RNA) where: Base-Base interactions energy: -879.587 where: short stacking energy: -362.589 Base-Backbone interact. energy: -0.416 local terms energy: -377.579689 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -82.531 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -112.118 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1259.002754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.002754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.563706 (E_RNA) where: Base-Base interactions energy: -888.128 where: short stacking energy: -367.666 Base-Backbone interact. energy: 0.868 local terms energy: -375.304338 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -103.527 Dist. restrs. and SS energy: 3.561 (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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1225.167769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.167769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.496421 (E_RNA) where: Base-Base interactions energy: -884.568 where: short stacking energy: -363.627 Base-Backbone interact. energy: -0.358 local terms energy: -341.570279 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -65.487 flat angles C4'-P-C4' energy: -74.011 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -108.736 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1215.817816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.817816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.293461 (E_RNA) where: Base-Base interactions energy: -865.135 where: short stacking energy: -359.553 Base-Backbone interact. energy: -0.474 local terms energy: -352.684795 where: bonds (distance) C4'-P energy: -67.100 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -109.158 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1151.443613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.443613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.990332 (E_RNA) where: Base-Base interactions energy: -807.721 where: short stacking energy: -331.736 Base-Backbone interact. energy: 2.223 local terms energy: -347.492055 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -89.534 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1144.295209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.295209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.760850 (E_RNA) where: Base-Base interactions energy: -834.934 where: short stacking energy: -323.479 Base-Backbone interact. energy: 5.777 local terms energy: -316.604369 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -100.495 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1097.565650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.565650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.868193 (E_RNA) where: Base-Base interactions energy: -793.229 where: short stacking energy: -324.993 Base-Backbone interact. energy: -0.036 local terms energy: -309.603247 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -88.917 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1045.226240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.226240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.298084 (E_RNA) where: Base-Base interactions energy: -752.955 where: short stacking energy: -283.224 Base-Backbone interact. energy: -2.320 local terms energy: -297.022976 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -81.490 Dist. restrs. and SS energy: 7.072 (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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1007.346496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.346496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.671021 (E_RNA) where: Base-Base interactions energy: -729.958 where: short stacking energy: -285.209 Base-Backbone interact. energy: -0.628 local terms energy: -285.085188 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -81.920 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1287.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.065809 (E_RNA) where: Base-Base interactions energy: -915.362 where: short stacking energy: -384.014 Base-Backbone interact. energy: -0.607 local terms energy: -375.096059 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -81.355 flat angles P-C4'-P energy: -57.564 tors. eta vs tors. theta energy: -111.580 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: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1273.871263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.871263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.380946 (E_RNA) where: Base-Base interactions energy: -887.299 where: short stacking energy: -361.861 Base-Backbone interact. energy: -0.440 local terms energy: -386.642495 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -109.928 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1240.912324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.450976 (E_RNA) where: Base-Base interactions energy: -895.423 where: short stacking energy: -379.982 Base-Backbone interact. energy: -0.960 local terms energy: -345.067446 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -105.636 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1209.420732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.420732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.392371 (E_RNA) where: Base-Base interactions energy: -850.472 where: short stacking energy: -340.033 Base-Backbone interact. energy: -1.310 local terms energy: -359.642375 where: bonds (distance) C4'-P energy: -69.207 bonds (distance) P-C4' energy: -66.244 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1203.346187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.346187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.619991 (E_RNA) where: Base-Base interactions energy: -833.058 where: short stacking energy: -330.664 Base-Backbone interact. energy: -0.408 local terms energy: -372.154206 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -71.637 flat angles C4'-P-C4' energy: -73.669 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -108.591 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1133.106311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.106311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.945324 (E_RNA) where: Base-Base interactions energy: -808.142 where: short stacking energy: -326.033 Base-Backbone interact. energy: -0.986 local terms energy: -324.816982 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1148.314847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.314847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.459570 (E_RNA) where: Base-Base interactions energy: -808.442 where: short stacking energy: -340.978 Base-Backbone interact. energy: 0.057 local terms energy: -341.075265 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -112.389 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1083.799272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.799272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.859766 (E_RNA) where: Base-Base interactions energy: -770.995 where: short stacking energy: -309.577 Base-Backbone interact. energy: 0.157 local terms energy: -318.021430 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -91.202 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1046.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.645883 (E_RNA) where: Base-Base interactions energy: -776.424 where: short stacking energy: -302.610 Base-Backbone interact. energy: 3.539 local terms energy: -280.760152 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -88.372 Dist. restrs. and SS energy: 7.528 (S_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: -1038.235809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.235809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.253738 (E_RNA) where: Base-Base interactions energy: -743.124 where: short stacking energy: -303.239 Base-Backbone interact. energy: 2.314 local terms energy: -306.443771 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -51.518 tors. eta vs tors. theta energy: -89.171 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1297.427968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.427968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.906235 (E_RNA) where: Base-Base interactions energy: -905.619 where: short stacking energy: -367.379 Base-Backbone interact. energy: -0.797 local terms energy: -393.490065 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -54.249 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1291.394814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.394814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.553120 (E_RNA) where: Base-Base interactions energy: -914.143 where: short stacking energy: -379.209 Base-Backbone interact. energy: 1.286 local terms energy: -379.696257 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -113.828 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1238.026807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.026807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.705874 (E_RNA) where: Base-Base interactions energy: -881.180 where: short stacking energy: -362.745 Base-Backbone interact. energy: 0.118 local terms energy: -360.116103 where: bonds (distance) C4'-P energy: -69.237 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -104.072 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1233.725291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.725291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.791028 (E_RNA) where: Base-Base interactions energy: -866.658 where: short stacking energy: -357.516 Base-Backbone interact. energy: -0.202 local terms energy: -367.930647 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -59.689 tors. eta vs tors. theta energy: -110.807 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1197.445034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.445034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.126108 (E_RNA) where: Base-Base interactions energy: -845.884 where: short stacking energy: -331.760 Base-Backbone interact. energy: -0.407 local terms energy: -354.835503 where: bonds (distance) C4'-P energy: -67.381 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -95.381 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1152.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.514917 (E_RNA) where: Base-Base interactions energy: -850.429 where: short stacking energy: -340.545 Base-Backbone interact. energy: -0.038 local terms energy: -305.047778 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -92.568 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1129.947505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.947505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.486534 (E_RNA) where: Base-Base interactions energy: -811.875 where: short stacking energy: -313.809 Base-Backbone interact. energy: -2.018 local terms energy: -319.594266 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1087.120374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.120374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.697894 (E_RNA) where: Base-Base interactions energy: -787.739 where: short stacking energy: -301.177 Base-Backbone interact. energy: 1.734 local terms energy: -306.692686 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -73.008 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -82.983 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1052.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.524859 (E_RNA) where: Base-Base interactions energy: -750.032 where: short stacking energy: -302.003 Base-Backbone interact. energy: 0.700 local terms energy: -307.192628 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -85.043 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1024.565070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.565070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.116257 (E_RNA) where: Base-Base interactions energy: -742.436 where: short stacking energy: -281.852 Base-Backbone interact. energy: -1.304 local terms energy: -286.375535 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: 5.551 (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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1288.305248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.305248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.073912 (E_RNA) where: Base-Base interactions energy: -903.185 where: short stacking energy: -379.385 Base-Backbone interact. energy: -1.265 local terms energy: -386.624082 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -71.059 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -114.546 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1264.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.192527 (E_RNA) where: Base-Base interactions energy: -888.465 where: short stacking energy: -372.296 Base-Backbone interact. energy: -0.386 local terms energy: -376.341760 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -77.060 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: -109.178 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1232.570606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.570606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.251124 (E_RNA) where: Base-Base interactions energy: -879.073 where: short stacking energy: -363.567 Base-Backbone interact. energy: -0.440 local terms energy: -353.958762 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -106.593 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1215.214198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.214198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.229023 (E_RNA) where: Base-Base interactions energy: -859.663 where: short stacking energy: -348.422 Base-Backbone interact. energy: 0.924 local terms energy: -357.490544 where: bonds (distance) C4'-P energy: -58.709 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -107.898 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1180.922076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.922076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.506680 (E_RNA) where: Base-Base interactions energy: -836.165 where: short stacking energy: -332.519 Base-Backbone interact. energy: -1.003 local terms energy: -346.338180 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -103.742 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1179.523946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.523946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.529836 (E_RNA) where: Base-Base interactions energy: -847.851 where: short stacking energy: -333.662 Base-Backbone interact. energy: -0.931 local terms energy: -332.747670 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -91.044 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1119.370423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.370423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.643884 (E_RNA) where: Base-Base interactions energy: -805.545 where: short stacking energy: -318.850 Base-Backbone interact. energy: 0.276 local terms energy: -318.375226 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -94.504 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1069.770386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.770386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.523659 (E_RNA) where: Base-Base interactions energy: -763.372 where: short stacking energy: -293.366 Base-Backbone interact. energy: -0.225 local terms energy: -313.926695 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1091.355434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.355434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.251798 (E_RNA) where: Base-Base interactions energy: -783.050 where: short stacking energy: -304.689 Base-Backbone interact. energy: -1.542 local terms energy: -307.659948 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -68.958 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -82.943 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -993.360869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.360869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.413885 (E_RNA) where: Base-Base interactions energy: -718.000 where: short stacking energy: -276.132 Base-Backbone interact. energy: -1.969 local terms energy: -279.444112 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1280.955274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.955274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.312009 (E_RNA) where: Base-Base interactions energy: -907.118 where: short stacking energy: -367.939 Base-Backbone interact. energy: -1.665 local terms energy: -374.528859 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -73.926 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -106.626 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1270.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.488508 (E_RNA) where: Base-Base interactions energy: -898.087 where: short stacking energy: -379.418 Base-Backbone interact. energy: -0.675 local terms energy: -371.725773 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -112.061 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1230.969675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.375969 (E_RNA) where: Base-Base interactions energy: -862.574 where: short stacking energy: -361.455 Base-Backbone interact. energy: -1.049 local terms energy: -368.796155 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -57.625 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1221.202616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.202616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.739746 (E_RNA) where: Base-Base interactions energy: -843.390 where: short stacking energy: -347.714 Base-Backbone interact. energy: -0.457 local terms energy: -377.893041 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -78.645 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -108.371 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1192.594748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.594748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.964977 (E_RNA) where: Base-Base interactions energy: -854.731 where: short stacking energy: -341.196 Base-Backbone interact. energy: -1.897 local terms energy: -338.337574 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -105.969 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1167.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.534721 (E_RNA) where: Base-Base interactions energy: -822.137 where: short stacking energy: -331.565 Base-Backbone interact. energy: 0.467 local terms energy: -347.864775 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -103.681 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1139.516962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.516962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.634752 (E_RNA) where: Base-Base interactions energy: -816.475 where: short stacking energy: -339.204 Base-Backbone interact. energy: -0.892 local terms energy: -327.267488 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -97.944 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1084.350921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.350921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.337370 (E_RNA) where: Base-Base interactions energy: -790.231 where: short stacking energy: -295.821 Base-Backbone interact. energy: 0.724 local terms energy: -299.830961 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: 4.986 (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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1044.855068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.855068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.540570 (E_RNA) where: Base-Base interactions energy: -745.212 where: short stacking energy: -292.323 Base-Backbone interact. energy: 0.140 local terms energy: -301.469084 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1006.700408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.700408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.695171 (E_RNA) where: Base-Base interactions energy: -729.642 where: short stacking energy: -286.445 Base-Backbone interact. energy: 0.281 local terms energy: -282.334107 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1268.819319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.819319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.716871 (E_RNA) where: Base-Base interactions energy: -887.766 where: short stacking energy: -357.613 Base-Backbone interact. energy: -0.315 local terms energy: -382.636278 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -64.302 tors. eta vs tors. theta energy: -101.292 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1267.757609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.757609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.067407 (E_RNA) where: Base-Base interactions energy: -895.732 where: short stacking energy: -379.372 Base-Backbone interact. energy: -0.905 local terms energy: -371.429788 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -81.050 flat angles P-C4'-P energy: -57.948 tors. eta vs tors. theta energy: -107.686 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1237.737073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.737073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.464197 (E_RNA) where: Base-Base interactions energy: -878.862 where: short stacking energy: -377.011 Base-Backbone interact. energy: 0.358 local terms energy: -360.320723 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -111.754 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1217.985306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.985306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.745869 (E_RNA) where: Base-Base interactions energy: -871.069 where: short stacking energy: -366.335 Base-Backbone interact. energy: 4.000 local terms energy: -351.676748 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -107.606 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1195.100547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.100547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.066955 (E_RNA) where: Base-Base interactions energy: -839.485 where: short stacking energy: -338.049 Base-Backbone interact. energy: 0.446 local terms energy: -360.028544 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -71.935 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -104.624 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1165.066500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.066500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.926933 (E_RNA) where: Base-Base interactions energy: -829.715 where: short stacking energy: -335.681 Base-Backbone interact. energy: -0.403 local terms energy: -337.809014 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -101.787 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1075.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.127404 (E_RNA) where: Base-Base interactions energy: -761.276 where: short stacking energy: -307.474 Base-Backbone interact. energy: -1.668 local terms energy: -316.183814 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -89.469 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1079.670366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.670366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.604287 (E_RNA) where: Base-Base interactions energy: -768.183 where: short stacking energy: -301.740 Base-Backbone interact. energy: -1.899 local terms energy: -315.522006 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 5.934 (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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1051.475816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.475816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.888187 (E_RNA) where: Base-Base interactions energy: -763.738 where: short stacking energy: -289.638 Base-Backbone interact. energy: -0.971 local terms energy: -291.179458 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -994.221940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.221940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.641563 (E_RNA) where: Base-Base interactions energy: -729.458 where: short stacking energy: -292.746 Base-Backbone interact. energy: 3.029 local terms energy: -273.212462 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -83.280 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1285.767130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.767130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.757610 (E_RNA) where: Base-Base interactions energy: -912.759 where: short stacking energy: -371.265 Base-Backbone interact. energy: -1.794 local terms energy: -375.345717 where: bonds (distance) C4'-P energy: -64.751 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1276.895379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.895379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.505349 (E_RNA) where: Base-Base interactions energy: -902.543 where: short stacking energy: -365.046 Base-Backbone interact. energy: -0.045 local terms energy: -374.917483 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -69.575 flat angles P-C4'-P energy: -57.342 tors. eta vs tors. theta energy: -108.142 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1262.792447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.792447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.437356 (E_RNA) where: Base-Base interactions energy: -895.820 where: short stacking energy: -364.887 Base-Backbone interact. energy: -0.112 local terms energy: -367.505421 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -54.748 tors. eta vs tors. theta energy: -112.987 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: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1217.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.006616 (E_RNA) where: Base-Base interactions energy: -845.597 where: short stacking energy: -344.837 Base-Backbone interact. energy: -1.248 local terms energy: -372.436263 where: bonds (distance) C4'-P energy: -65.156 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -65.149 tors. eta vs tors. theta energy: -108.640 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1215.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.959560 (E_RNA) where: Base-Base interactions energy: -853.417 where: short stacking energy: -360.885 Base-Backbone interact. energy: -1.238 local terms energy: -361.304587 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -109.104 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1162.546600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.546600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.070850 (E_RNA) where: Base-Base interactions energy: -825.452 where: short stacking energy: -345.450 Base-Backbone interact. energy: 0.119 local terms energy: -339.738348 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -99.854 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1092.347728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.347728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.032661 (E_RNA) where: Base-Base interactions energy: -775.194 where: short stacking energy: -301.405 Base-Backbone interact. energy: -1.826 local terms energy: -321.012175 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1056.096934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.096934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.472007 (E_RNA) where: Base-Base interactions energy: -755.827 where: short stacking energy: -310.010 Base-Backbone interact. energy: -3.132 local terms energy: -304.513364 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1035.096278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.096278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.134525 (E_RNA) where: Base-Base interactions energy: -752.226 where: short stacking energy: -285.650 Base-Backbone interact. energy: 2.123 local terms energy: -292.030783 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -84.999 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1024.296484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.296484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.269565 (E_RNA) where: Base-Base interactions energy: -732.942 where: short stacking energy: -272.072 Base-Backbone interact. energy: -2.529 local terms energy: -293.798520 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -74.083 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1282.651447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.651447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.464945 (E_RNA) where: Base-Base interactions energy: -903.360 where: short stacking energy: -380.415 Base-Backbone interact. energy: -1.538 local terms energy: -378.567369 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -68.686 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -109.612 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1272.633811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.633811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.867265 (E_RNA) where: Base-Base interactions energy: -907.583 where: short stacking energy: -386.811 Base-Backbone interact. energy: -0.482 local terms energy: -369.437167 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -77.351 flat angles P-C4'-P energy: -56.893 tors. eta vs tors. theta energy: -114.176 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1239.342168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.342168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.090420 (E_RNA) where: Base-Base interactions energy: -892.384 where: short stacking energy: -374.137 Base-Backbone interact. energy: -0.489 local terms energy: -347.217950 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -114.372 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1208.043208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.043208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.665999 (E_RNA) where: Base-Base interactions energy: -863.146 where: short stacking energy: -351.715 Base-Backbone interact. energy: 0.475 local terms energy: -347.995282 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -107.806 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1209.364278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.364278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.649383 (E_RNA) where: Base-Base interactions energy: -841.198 where: short stacking energy: -365.375 Base-Backbone interact. energy: 1.373 local terms energy: -370.823814 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -108.544 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1176.677550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.677550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.821336 (E_RNA) where: Base-Base interactions energy: -828.566 where: short stacking energy: -340.500 Base-Backbone interact. energy: -1.245 local terms energy: -348.009467 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -76.643 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -99.655 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1072.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.746230 (E_RNA) where: Base-Base interactions energy: -756.292 where: short stacking energy: -307.249 Base-Backbone interact. energy: -0.812 local terms energy: -317.642551 where: bonds (distance) C4'-P energy: -70.081 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1077.175921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.175921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.298322 (E_RNA) where: Base-Base interactions energy: -780.743 where: short stacking energy: -306.802 Base-Backbone interact. energy: -0.768 local terms energy: -298.786990 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -94.228 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1051.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.564275 (E_RNA) where: Base-Base interactions energy: -770.795 where: short stacking energy: -285.249 Base-Backbone interact. energy: -1.830 local terms energy: -282.939310 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -84.134 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1003.034987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.034987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.602165 (E_RNA) where: Base-Base interactions energy: -734.063 where: short stacking energy: -289.469 Base-Backbone interact. energy: 0.834 local terms energy: -275.373506 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: 5.567 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1297.711479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.711479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.396215 (E_RNA) where: Base-Base interactions energy: -922.300 where: short stacking energy: -392.923 Base-Backbone interact. energy: -0.583 local terms energy: -375.513358 where: bonds (distance) C4'-P energy: -71.407 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -79.090 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -112.787 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1269.699721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.699721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.302880 (E_RNA) where: Base-Base interactions energy: -877.826 where: short stacking energy: -369.349 Base-Backbone interact. energy: -0.015 local terms energy: -394.461262 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -76.463 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -110.376 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1243.715937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.715937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.868613 (E_RNA) where: Base-Base interactions energy: -881.317 where: short stacking energy: -377.668 Base-Backbone interact. energy: -0.455 local terms energy: -363.097352 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -77.199 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -114.800 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1228.307127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.307127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.247097 (E_RNA) where: Base-Base interactions energy: -870.771 where: short stacking energy: -361.704 Base-Backbone interact. energy: -0.373 local terms energy: -360.102822 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -107.518 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1202.775962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.775962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.644267 (E_RNA) where: Base-Base interactions energy: -862.375 where: short stacking energy: -374.340 Base-Backbone interact. energy: -0.937 local terms energy: -340.332708 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -101.415 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1170.949484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.949484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.047488 (E_RNA) where: Base-Base interactions energy: -842.795 where: short stacking energy: -346.853 Base-Backbone interact. energy: 0.125 local terms energy: -329.377991 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -79.992 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -99.104 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1094.360346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.360346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.341913 (E_RNA) where: Base-Base interactions energy: -808.778 where: short stacking energy: -327.616 Base-Backbone interact. energy: 0.475 local terms energy: -287.039096 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1102.439689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.439689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.272221 (E_RNA) where: Base-Base interactions energy: -785.216 where: short stacking energy: -320.299 Base-Backbone interact. energy: -0.059 local terms energy: -320.997006 where: bonds (distance) C4'-P energy: -65.011 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1036.283469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.283469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.170114 (E_RNA) where: Base-Base interactions energy: -753.222 where: short stacking energy: -306.378 Base-Backbone interact. energy: -1.366 local terms energy: -285.582530 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -91.822 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1028.504064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.504064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.974538 (E_RNA) where: Base-Base interactions energy: -747.846 where: short stacking energy: -303.065 Base-Backbone interact. energy: -1.318 local terms energy: -288.810438 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1283.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.658560 (E_RNA) where: Base-Base interactions energy: -889.185 where: short stacking energy: -378.505 Base-Backbone interact. energy: -0.684 local terms energy: -393.790023 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -65.450 flat angles C4'-P-C4' energy: -87.581 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -110.052 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1265.951196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.951196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.323619 (E_RNA) where: Base-Base interactions energy: -895.284 where: short stacking energy: -370.555 Base-Backbone interact. energy: 0.347 local terms energy: -373.387236 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -69.672 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1247.479827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.479827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.744870 (E_RNA) where: Base-Base interactions energy: -887.302 where: short stacking energy: -364.988 Base-Backbone interact. energy: -2.124 local terms energy: -361.613470 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -71.139 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -54.203 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1208.703700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.703700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.670412 (E_RNA) where: Base-Base interactions energy: -849.817 where: short stacking energy: -357.537 Base-Backbone interact. energy: -0.104 local terms energy: -359.748709 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -75.453 flat angles P-C4'-P energy: -54.670 tors. eta vs tors. theta energy: -101.394 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1197.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.296073 (E_RNA) where: Base-Base interactions energy: -827.231 where: short stacking energy: -342.647 Base-Backbone interact. energy: -1.307 local terms energy: -370.117579 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -108.727 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1185.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.724819 (E_RNA) where: Base-Base interactions energy: -840.686 where: short stacking energy: -351.628 Base-Backbone interact. energy: -0.125 local terms energy: -344.913801 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -106.550 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1104.725175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.562066 (E_RNA) where: Base-Base interactions energy: -789.157 where: short stacking energy: -316.423 Base-Backbone interact. energy: -2.464 local terms energy: -315.941050 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -92.696 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1086.178737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.178737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.488641 (E_RNA) where: Base-Base interactions energy: -775.392 where: short stacking energy: -300.221 Base-Backbone interact. energy: 1.576 local terms energy: -315.672377 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -87.899 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1075.410226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.410226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.991822 (E_RNA) where: Base-Base interactions energy: -782.244 where: short stacking energy: -297.643 Base-Backbone interact. energy: -1.608 local terms energy: -297.140150 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 5.582 (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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1016.385656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.385656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.477523 (E_RNA) where: Base-Base interactions energy: -738.626 where: short stacking energy: -275.080 Base-Backbone interact. energy: 0.613 local terms energy: -290.464108 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 12.092 (S_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: 191 Temperature: 0.900000 Total energy: -1274.967236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.967236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.962108 (E_RNA) where: Base-Base interactions energy: -893.620 where: short stacking energy: -378.318 Base-Backbone interact. energy: -1.503 local terms energy: -380.838959 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -112.087 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1267.649146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.649146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.646390 (E_RNA) where: Base-Base interactions energy: -902.769 where: short stacking energy: -378.728 Base-Backbone interact. energy: -0.770 local terms energy: -367.807638 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -114.085 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1252.903377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.903377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.509019 (E_RNA) where: Base-Base interactions energy: -885.960 where: short stacking energy: -376.695 Base-Backbone interact. energy: -2.346 local terms energy: -365.202709 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -76.628 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -108.951 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1206.025432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.025432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.416628 (E_RNA) where: Base-Base interactions energy: -860.856 where: short stacking energy: -353.879 Base-Backbone interact. energy: 0.319 local terms energy: -346.879577 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -104.694 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1210.794107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.794107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.376836 (E_RNA) where: Base-Base interactions energy: -870.330 where: short stacking energy: -363.115 Base-Backbone interact. energy: -4.134 local terms energy: -336.913308 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -72.415 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -108.070 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1205.312128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.312128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.991138 (E_RNA) where: Base-Base interactions energy: -841.176 where: short stacking energy: -355.972 Base-Backbone interact. energy: 0.098 local terms energy: -364.913033 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -103.907 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1094.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.600777 (E_RNA) where: Base-Base interactions energy: -789.609 where: short stacking energy: -315.580 Base-Backbone interact. energy: 2.843 local terms energy: -310.834597 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -91.956 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1057.470382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.470382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.146086 (E_RNA) where: Base-Base interactions energy: -740.887 where: short stacking energy: -299.209 Base-Backbone interact. energy: 2.584 local terms energy: -322.843892 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -85.882 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1038.026399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.026399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.392075 (E_RNA) where: Base-Base interactions energy: -755.603 where: short stacking energy: -293.696 Base-Backbone interact. energy: 1.894 local terms energy: -290.683599 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -83.216 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1024.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.392697 (E_RNA) where: Base-Base interactions energy: -750.521 where: short stacking energy: -297.321 Base-Backbone interact. energy: 0.346 local terms energy: -279.216791 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1278.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.511846 (E_RNA) where: Base-Base interactions energy: -890.392 where: short stacking energy: -376.068 Base-Backbone interact. energy: -0.837 local terms energy: -388.283394 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -60.170 tors. eta vs tors. theta energy: -109.730 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1293.790368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.790368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.096471 (E_RNA) where: Base-Base interactions energy: -918.436 where: short stacking energy: -378.330 Base-Backbone interact. energy: -0.529 local terms energy: -378.131166 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -116.760 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1244.822654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.822654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.552804 (E_RNA) where: Base-Base interactions energy: -876.119 where: short stacking energy: -369.102 Base-Backbone interact. energy: 0.790 local terms energy: -370.223734 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -98.619 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1222.490447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.490447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.406394 (E_RNA) where: Base-Base interactions energy: -862.648 where: short stacking energy: -361.162 Base-Backbone interact. energy: 0.703 local terms energy: -363.415955 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -108.672 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1202.105713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.105713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.166485 (E_RNA) where: Base-Base interactions energy: -861.780 where: short stacking energy: -356.832 Base-Backbone interact. energy: -0.681 local terms energy: -340.705500 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -105.777 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: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1186.491018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.491018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.575715 (E_RNA) where: Base-Base interactions energy: -841.951 where: short stacking energy: -353.940 Base-Backbone interact. energy: 2.233 local terms energy: -347.857915 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -113.023 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1093.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.887957 (E_RNA) where: Base-Base interactions energy: -809.771 where: short stacking energy: -330.554 Base-Backbone interact. energy: 1.068 local terms energy: -287.185041 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1101.038398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.038398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.391411 (E_RNA) where: Base-Base interactions energy: -788.246 where: short stacking energy: -314.474 Base-Backbone interact. energy: 0.071 local terms energy: -314.216942 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -96.206 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1031.570537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.570537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.330026 (E_RNA) where: Base-Base interactions energy: -722.361 where: short stacking energy: -293.875 Base-Backbone interact. energy: -1.841 local terms energy: -317.127715 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -86.513 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1030.932266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.932266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.355032 (E_RNA) where: Base-Base interactions energy: -749.065 where: short stacking energy: -293.111 Base-Backbone interact. energy: 1.280 local terms energy: -289.570344 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1292.496697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.496697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.899629 (E_RNA) where: Base-Base interactions energy: -888.072 where: short stacking energy: -368.452 Base-Backbone interact. energy: -1.724 local terms energy: -403.103110 where: bonds (distance) C4'-P energy: -76.092 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -82.490 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -105.465 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: 193 Temperature: 0.950000 Total energy: -1267.473386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.473386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.607540 (E_RNA) where: Base-Base interactions energy: -901.396 where: short stacking energy: -367.805 Base-Backbone interact. energy: -0.201 local terms energy: -369.010505 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -68.106 flat angles C4'-P-C4' energy: -76.966 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -102.809 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1234.036662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.036662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.474461 (E_RNA) where: Base-Base interactions energy: -890.874 where: short stacking energy: -362.554 Base-Backbone interact. energy: -0.478 local terms energy: -343.122117 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1233.201483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.201483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.196556 (E_RNA) where: Base-Base interactions energy: -869.080 where: short stacking energy: -361.606 Base-Backbone interact. energy: 3.703 local terms energy: -368.818830 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -112.960 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1197.681418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.681418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.791378 (E_RNA) where: Base-Base interactions energy: -834.701 where: short stacking energy: -353.650 Base-Backbone interact. energy: -0.217 local terms energy: -363.872844 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -81.508 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -107.909 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1163.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.239987 (E_RNA) where: Base-Base interactions energy: -828.854 where: short stacking energy: -334.412 Base-Backbone interact. energy: 0.361 local terms energy: -336.746734 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -108.829 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1107.625189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.625189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.519971 (E_RNA) where: Base-Base interactions energy: -798.621 where: short stacking energy: -311.377 Base-Backbone interact. energy: 1.220 local terms energy: -316.118615 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -85.570 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1044.945578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.227495 (E_RNA) where: Base-Base interactions energy: -756.738 where: short stacking energy: -307.734 Base-Backbone interact. energy: 0.695 local terms energy: -291.184295 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -81.599 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1015.628390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.628390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.337176 (E_RNA) where: Base-Base interactions energy: -742.288 where: short stacking energy: -298.737 Base-Backbone interact. energy: -2.482 local terms energy: -278.566652 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -994.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.280066 (E_RNA) where: Base-Base interactions energy: -751.414 where: short stacking energy: -284.007 Base-Backbone interact. energy: 0.543 local terms energy: -250.408927 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1288.044651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.044651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.295643 (E_RNA) where: Base-Base interactions energy: -891.559 where: short stacking energy: -365.549 Base-Backbone interact. energy: -0.617 local terms energy: -396.120243 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -77.022 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -108.440 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1252.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.369801 (E_RNA) where: Base-Base interactions energy: -891.048 where: short stacking energy: -372.569 Base-Backbone interact. energy: -0.122 local terms energy: -362.200067 where: bonds (distance) C4'-P energy: -71.324 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -98.769 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1219.527556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.527556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.737970 (E_RNA) where: Base-Base interactions energy: -866.329 where: short stacking energy: -358.090 Base-Backbone interact. energy: -0.403 local terms energy: -356.005475 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -106.364 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1239.252833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.252833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.324367 (E_RNA) where: Base-Base interactions energy: -876.776 where: short stacking energy: -370.228 Base-Backbone interact. energy: -0.954 local terms energy: -362.594692 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -83.545 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1205.100316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.100316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.225159 (E_RNA) where: Base-Base interactions energy: -862.127 where: short stacking energy: -343.695 Base-Backbone interact. energy: -1.026 local terms energy: -345.071420 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -103.933 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1202.905797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.905797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.474334 (E_RNA) where: Base-Base interactions energy: -843.076 where: short stacking energy: -344.605 Base-Backbone interact. energy: -0.602 local terms energy: -359.796200 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -112.714 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1105.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.398275 (E_RNA) where: Base-Base interactions energy: -785.881 where: short stacking energy: -310.191 Base-Backbone interact. energy: -1.646 local terms energy: -320.870873 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -88.942 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1043.936346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.936346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.301902 (E_RNA) where: Base-Base interactions energy: -759.063 where: short stacking energy: -305.983 Base-Backbone interact. energy: -1.928 local terms energy: -286.310789 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -84.206 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1031.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.299698 (E_RNA) where: Base-Base interactions energy: -762.772 where: short stacking energy: -296.374 Base-Backbone interact. energy: 2.581 local terms energy: -277.108967 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1024.411832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.411832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.318934 (E_RNA) where: Base-Base interactions energy: -730.488 where: short stacking energy: -297.458 Base-Backbone interact. energy: 6.270 local terms energy: -303.100742 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1300.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.825148 (E_RNA) where: Base-Base interactions energy: -909.295 where: short stacking energy: -381.058 Base-Backbone interact. energy: -0.369 local terms energy: -393.161167 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -72.207 flat angles P-C4'-P energy: -61.003 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1255.944527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.944527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.545736 (E_RNA) where: Base-Base interactions energy: -882.394 where: short stacking energy: -371.357 Base-Backbone interact. energy: -1.276 local terms energy: -372.876548 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -107.748 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1241.317426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.317426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.471426 (E_RNA) where: Base-Base interactions energy: -879.947 where: short stacking energy: -343.525 Base-Backbone interact. energy: 0.196 local terms energy: -364.719595 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -104.129 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1227.321322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.321322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.625819 (E_RNA) where: Base-Base interactions energy: -871.741 where: short stacking energy: -373.120 Base-Backbone interact. energy: -0.061 local terms energy: -355.824153 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -74.383 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -109.438 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1187.260611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.260611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.897625 (E_RNA) where: Base-Base interactions energy: -846.941 where: short stacking energy: -341.111 Base-Backbone interact. energy: -0.311 local terms energy: -342.645716 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -112.173 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1159.286549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.286549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.388289 (E_RNA) where: Base-Base interactions energy: -834.638 where: short stacking energy: -350.467 Base-Backbone interact. energy: -1.041 local terms energy: -325.709893 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -100.190 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1104.918569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.684159 (E_RNA) where: Base-Base interactions energy: -787.775 where: short stacking energy: -310.056 Base-Backbone interact. energy: -2.352 local terms energy: -319.557644 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1022.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.137017 (E_RNA) where: Base-Base interactions energy: -739.132 where: short stacking energy: -278.069 Base-Backbone interact. energy: -0.784 local terms energy: -285.220731 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -78.608 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1054.973762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.973762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.569908 (E_RNA) where: Base-Base interactions energy: -748.605 where: short stacking energy: -289.385 Base-Backbone interact. energy: -0.622 local terms energy: -313.779671 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1004.452381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.452381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.708376 (E_RNA) where: Base-Base interactions energy: -724.087 where: short stacking energy: -280.210 Base-Backbone interact. energy: -1.976 local terms energy: -281.645888 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -79.430 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1277.194482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.194482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.870503 (E_RNA) where: Base-Base interactions energy: -893.601 where: short stacking energy: -378.146 Base-Backbone interact. energy: -2.447 local terms energy: -385.822611 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -75.340 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -107.075 Dist. restrs. and SS energy: 4.676 (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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1282.699731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.699731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.428046 (E_RNA) where: Base-Base interactions energy: -909.805 where: short stacking energy: -372.865 Base-Backbone interact. energy: -1.418 local terms energy: -372.204903 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -70.932 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -111.603 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1237.016224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.182193 (E_RNA) where: Base-Base interactions energy: -876.793 where: short stacking energy: -360.310 Base-Backbone interact. energy: 1.083 local terms energy: -361.472148 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -109.034 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1219.035917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.494744 (E_RNA) where: Base-Base interactions energy: -852.190 where: short stacking energy: -355.582 Base-Backbone interact. energy: -0.359 local terms energy: -368.945745 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -103.574 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1204.386719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.386719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.963530 (E_RNA) where: Base-Base interactions energy: -862.922 where: short stacking energy: -366.784 Base-Backbone interact. energy: -1.152 local terms energy: -340.890142 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1168.480737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.480737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.504909 (E_RNA) where: Base-Base interactions energy: -834.159 where: short stacking energy: -345.695 Base-Backbone interact. energy: -0.714 local terms energy: -334.631758 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -103.234 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1114.985778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.985778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.728958 (E_RNA) where: Base-Base interactions energy: -801.659 where: short stacking energy: -314.224 Base-Backbone interact. energy: 1.643 local terms energy: -318.713299 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -70.899 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: 3.743 (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: 196 Temperature: 1.250000 Total energy: -1065.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.234618 (E_RNA) where: Base-Base interactions energy: -757.520 where: short stacking energy: -295.326 Base-Backbone interact. energy: -1.333 local terms energy: -309.381264 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -86.647 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1047.685621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.685621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.019275 (E_RNA) where: Base-Base interactions energy: -757.055 where: short stacking energy: -277.885 Base-Backbone interact. energy: 4.422 local terms energy: -298.386734 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1015.516506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.516506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.282345 (E_RNA) where: Base-Base interactions energy: -714.277 where: short stacking energy: -282.985 Base-Backbone interact. energy: 3.206 local terms energy: -309.211789 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: 4.766 (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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1287.401561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.401561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.320069 (E_RNA) where: Base-Base interactions energy: -902.248 where: short stacking energy: -370.075 Base-Backbone interact. energy: -0.790 local terms energy: -388.282206 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -79.826 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -111.202 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1252.803907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.803907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.622079 (E_RNA) where: Base-Base interactions energy: -894.144 where: short stacking energy: -380.100 Base-Backbone interact. energy: -0.591 local terms energy: -358.886921 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -108.553 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1271.828606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.828606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.691143 (E_RNA) where: Base-Base interactions energy: -914.092 where: short stacking energy: -378.525 Base-Backbone interact. energy: -0.831 local terms energy: -357.767985 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -116.953 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1218.092773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.092773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.264844 (E_RNA) where: Base-Base interactions energy: -867.345 where: short stacking energy: -349.820 Base-Backbone interact. energy: 0.059 local terms energy: -352.978647 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -74.550 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -107.898 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1181.905331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.905331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.577895 (E_RNA) where: Base-Base interactions energy: -848.370 where: short stacking energy: -365.010 Base-Backbone interact. energy: -0.302 local terms energy: -333.905643 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -106.937 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1179.383050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.383050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.219377 (E_RNA) where: Base-Base interactions energy: -848.887 where: short stacking energy: -341.068 Base-Backbone interact. energy: -0.642 local terms energy: -330.690104 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -74.722 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -99.716 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1114.752995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.752995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.603720 (E_RNA) where: Base-Base interactions energy: -800.647 where: short stacking energy: -336.211 Base-Backbone interact. energy: 3.376 local terms energy: -319.332518 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -97.014 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1057.594743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.594743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.671926 (E_RNA) where: Base-Base interactions energy: -753.733 where: short stacking energy: -290.514 Base-Backbone interact. energy: -0.535 local terms energy: -305.404117 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1019.294191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.294191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.275659 (E_RNA) where: Base-Base interactions energy: -750.977 where: short stacking energy: -283.661 Base-Backbone interact. energy: -1.322 local terms energy: -269.976502 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -72.361 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1003.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.182223 (E_RNA) where: Base-Base interactions energy: -733.032 where: short stacking energy: -298.292 Base-Backbone interact. energy: 0.599 local terms energy: -278.749392 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1285.526521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.526521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.322557 (E_RNA) where: Base-Base interactions energy: -907.592 where: short stacking energy: -375.278 Base-Backbone interact. energy: -1.170 local terms energy: -380.561106 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -113.230 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1266.172925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.172925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.100103 (E_RNA) where: Base-Base interactions energy: -890.493 where: short stacking energy: -375.634 Base-Backbone interact. energy: -0.807 local terms energy: -375.800363 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -65.669 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -116.998 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1264.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.182262 (E_RNA) where: Base-Base interactions energy: -893.038 where: short stacking energy: -364.152 Base-Backbone interact. energy: -1.356 local terms energy: -373.787953 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -77.194 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -114.878 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1200.582862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.582862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.488095 (E_RNA) where: Base-Base interactions energy: -866.264 where: short stacking energy: -353.219 Base-Backbone interact. energy: -2.025 local terms energy: -335.199183 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -74.081 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -102.081 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1202.828612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.828612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.613547 (E_RNA) where: Base-Base interactions energy: -861.133 where: short stacking energy: -334.160 Base-Backbone interact. energy: 0.270 local terms energy: -342.750289 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -104.645 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1182.922958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.922958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.844779 (E_RNA) where: Base-Base interactions energy: -847.934 where: short stacking energy: -349.138 Base-Backbone interact. energy: -3.464 local terms energy: -332.446713 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -63.799 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -103.776 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1121.635678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.988515 (E_RNA) where: Base-Base interactions energy: -800.963 where: short stacking energy: -312.452 Base-Backbone interact. energy: -0.844 local terms energy: -320.181383 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1069.426087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.426087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.863542 (E_RNA) where: Base-Base interactions energy: -795.879 where: short stacking energy: -321.789 Base-Backbone interact. energy: -1.280 local terms energy: -275.704381 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -69.391 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -84.191 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1024.483294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.483294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.609664 (E_RNA) where: Base-Base interactions energy: -741.211 where: short stacking energy: -286.158 Base-Backbone interact. energy: -1.313 local terms energy: -286.085686 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -997.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.928991 (E_RNA) where: Base-Base interactions energy: -724.550 where: short stacking energy: -277.543 Base-Backbone interact. energy: -0.918 local terms energy: -274.461528 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1267.909885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.909885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.664433 (E_RNA) where: Base-Base interactions energy: -898.441 where: short stacking energy: -362.212 Base-Backbone interact. energy: -1.947 local terms energy: -373.276537 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -100.363 Dist. restrs. and SS energy: 5.755 (S_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: -1284.917758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.917758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.117474 (E_RNA) where: Base-Base interactions energy: -903.464 where: short stacking energy: -386.046 Base-Backbone interact. energy: -1.045 local terms energy: -381.607644 where: bonds (distance) C4'-P energy: -73.395 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -113.528 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1248.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.038957 (E_RNA) where: Base-Base interactions energy: -878.866 where: short stacking energy: -369.841 Base-Backbone interact. energy: 0.089 local terms energy: -370.261758 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1222.819585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.819585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.562924 (E_RNA) where: Base-Base interactions energy: -870.333 where: short stacking energy: -352.901 Base-Backbone interact. energy: -2.499 local terms energy: -350.730456 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -101.194 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1179.921585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.921585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.007571 (E_RNA) where: Base-Base interactions energy: -851.700 where: short stacking energy: -356.170 Base-Backbone interact. energy: -1.208 local terms energy: -328.100416 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -103.451 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1182.363408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.363408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.210161 (E_RNA) where: Base-Base interactions energy: -852.296 where: short stacking energy: -343.536 Base-Backbone interact. energy: -0.567 local terms energy: -330.347289 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -49.728 tors. eta vs tors. theta energy: -99.123 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1094.876817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.549928 (E_RNA) where: Base-Base interactions energy: -781.425 where: short stacking energy: -320.812 Base-Backbone interact. energy: 1.860 local terms energy: -318.985028 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -83.977 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1057.079099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.079099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.401226 (E_RNA) where: Base-Base interactions energy: -766.701 where: short stacking energy: -288.406 Base-Backbone interact. energy: -0.952 local terms energy: -295.748245 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -84.421 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1073.021724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.021724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.133573 (E_RNA) where: Base-Base interactions energy: -760.491 where: short stacking energy: -299.984 Base-Backbone interact. energy: 1.926 local terms energy: -317.568726 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -87.164 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1015.349970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.349970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.126310 (E_RNA) where: Base-Base interactions energy: -739.483 where: short stacking energy: -293.782 Base-Backbone interact. energy: 0.740 local terms energy: -280.382710 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1306.094722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.094722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.622402 (E_RNA) where: Base-Base interactions energy: -925.073 where: short stacking energy: -368.319 Base-Backbone interact. energy: -0.362 local terms energy: -383.187463 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -71.932 flat angles C4'-P-C4' energy: -72.113 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -112.322 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1248.282023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.282023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.686318 (E_RNA) where: Base-Base interactions energy: -892.739 where: short stacking energy: -343.529 Base-Backbone interact. energy: 0.285 local terms energy: -359.232186 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -61.398 tors. eta vs tors. theta energy: -101.820 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1251.236769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.236769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.897961 (E_RNA) where: Base-Base interactions energy: -885.297 where: short stacking energy: -374.639 Base-Backbone interact. energy: -0.558 local terms energy: -366.042957 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -108.225 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1215.601405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.601405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.912004 (E_RNA) where: Base-Base interactions energy: -869.438 where: short stacking energy: -360.651 Base-Backbone interact. energy: -0.360 local terms energy: -347.113757 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -61.578 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -107.223 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1181.659917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.659917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.409546 (E_RNA) where: Base-Base interactions energy: -844.119 where: short stacking energy: -346.925 Base-Backbone interact. energy: -1.423 local terms energy: -340.867826 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -72.469 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -95.941 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1165.122201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.122201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.223339 (E_RNA) where: Base-Base interactions energy: -851.336 where: short stacking energy: -336.138 Base-Backbone interact. energy: -1.466 local terms energy: -315.420507 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -97.779 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1121.083680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.083680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.418279 (E_RNA) where: Base-Base interactions energy: -805.095 where: short stacking energy: -309.743 Base-Backbone interact. energy: -0.108 local terms energy: -318.215355 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -88.270 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1044.242753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.242753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.175109 (E_RNA) where: Base-Base interactions energy: -762.394 where: short stacking energy: -294.542 Base-Backbone interact. energy: 1.378 local terms energy: -287.158683 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -86.319 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1040.792033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.792033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.914751 (E_RNA) where: Base-Base interactions energy: -742.385 where: short stacking energy: -285.571 Base-Backbone interact. energy: 0.574 local terms energy: -306.103504 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -81.271 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -979.453722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.453722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.966562 (E_RNA) where: Base-Base interactions energy: -711.791 where: short stacking energy: -270.034 Base-Backbone interact. energy: -1.407 local terms energy: -273.768029 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1301.134169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.639754 (E_RNA) where: Base-Base interactions energy: -927.950 where: short stacking energy: -383.652 Base-Backbone interact. energy: 0.233 local terms energy: -373.922291 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -82.109 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -111.116 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1267.577210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.577210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.630333 (E_RNA) where: Base-Base interactions energy: -905.619 where: short stacking energy: -370.631 Base-Backbone interact. energy: -1.048 local terms energy: -363.963177 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -100.627 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1244.550662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.550662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.832693 (E_RNA) where: Base-Base interactions energy: -879.986 where: short stacking energy: -354.745 Base-Backbone interact. energy: -0.665 local terms energy: -365.181882 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -101.985 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1244.953792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.953792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.733304 (E_RNA) where: Base-Base interactions energy: -875.502 where: short stacking energy: -373.373 Base-Backbone interact. energy: -1.628 local terms energy: -368.603991 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -111.847 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1195.687289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.687289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.658905 (E_RNA) where: Base-Base interactions energy: -849.751 where: short stacking energy: -359.363 Base-Backbone interact. energy: -1.000 local terms energy: -345.907951 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -106.074 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1132.328065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.328065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.401227 (E_RNA) where: Base-Base interactions energy: -806.051 where: short stacking energy: -316.053 Base-Backbone interact. energy: -3.003 local terms energy: -328.347682 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -94.454 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1150.216674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.216674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.018504 (E_RNA) where: Base-Base interactions energy: -832.207 where: short stacking energy: -336.241 Base-Backbone interact. energy: -0.797 local terms energy: -319.015412 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1061.554195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.554195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.282792 (E_RNA) where: Base-Base interactions energy: -776.591 where: short stacking energy: -313.563 Base-Backbone interact. energy: -1.204 local terms energy: -286.487272 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -88.437 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1032.003138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.003138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.173504 (E_RNA) where: Base-Base interactions energy: -740.813 where: short stacking energy: -294.992 Base-Backbone interact. energy: -0.114 local terms energy: -294.245989 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -83.178 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -989.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.425220 (E_RNA) where: Base-Base interactions energy: -715.577 where: short stacking energy: -278.250 Base-Backbone interact. energy: -1.768 local terms energy: -278.079881 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 6.257 (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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1331.053845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.053845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.840579 (E_RNA) where: Base-Base interactions energy: -933.430 where: short stacking energy: -393.281 Base-Backbone interact. energy: -0.583 local terms energy: -397.827146 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -62.100 tors. eta vs tors. theta energy: -115.810 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1282.512918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.509046 (E_RNA) where: Base-Base interactions energy: -905.904 where: short stacking energy: -357.919 Base-Backbone interact. energy: -1.828 local terms energy: -377.777553 where: bonds (distance) C4'-P energy: -75.283 bonds (distance) P-C4' energy: -76.188 flat angles C4'-P-C4' energy: -77.535 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -99.015 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1250.061455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.061455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.742979 (E_RNA) where: Base-Base interactions energy: -895.132 where: short stacking energy: -358.047 Base-Backbone interact. energy: -1.271 local terms energy: -354.340227 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1235.079859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.079859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.437539 (E_RNA) where: Base-Base interactions energy: -893.328 where: short stacking energy: -363.921 Base-Backbone interact. energy: 2.559 local terms energy: -346.668859 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -110.168 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1205.779673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.779673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.000232 (E_RNA) where: Base-Base interactions energy: -857.754 where: short stacking energy: -351.444 Base-Backbone interact. energy: -0.636 local terms energy: -350.610079 where: bonds (distance) C4'-P energy: -62.966 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -109.193 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1121.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.504523 (E_RNA) where: Base-Base interactions energy: -816.736 where: short stacking energy: -316.920 Base-Backbone interact. energy: 2.664 local terms energy: -313.432506 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -89.182 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1062.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.514568 (E_RNA) where: Base-Base interactions energy: -759.311 where: short stacking energy: -299.481 Base-Backbone interact. energy: -1.386 local terms energy: -311.817448 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -71.445 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -80.932 Dist. restrs. and SS energy: 10.384 (S_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: 202 Temperature: 1.250000 Total energy: -1111.911000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.911000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.379988 (E_RNA) where: Base-Base interactions energy: -809.493 where: short stacking energy: -316.896 Base-Backbone interact. energy: -1.391 local terms energy: -304.495368 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -63.031 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -96.086 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1030.047097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.047097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.056891 (E_RNA) where: Base-Base interactions energy: -728.132 where: short stacking energy: -278.176 Base-Backbone interact. energy: 2.512 local terms energy: -309.437057 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -987.883164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.883164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.530871 (E_RNA) where: Base-Base interactions energy: -725.821 where: short stacking energy: -289.122 Base-Backbone interact. energy: 0.902 local terms energy: -271.612333 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -77.094 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1307.736272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.736272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.301655 (E_RNA) where: Base-Base interactions energy: -924.715 where: short stacking energy: -372.511 Base-Backbone interact. energy: 1.664 local terms energy: -385.251300 where: bonds (distance) C4'-P energy: -65.400 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -56.292 tors. eta vs tors. theta energy: -114.900 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1271.961923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.961923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.586954 (E_RNA) where: Base-Base interactions energy: -920.758 where: short stacking energy: -370.655 Base-Backbone interact. energy: -0.849 local terms energy: -350.980201 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -103.287 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1244.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.181744 (E_RNA) where: Base-Base interactions energy: -889.528 where: short stacking energy: -353.703 Base-Backbone interact. energy: -0.681 local terms energy: -354.972773 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -74.704 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -105.665 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1205.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.333476 (E_RNA) where: Base-Base interactions energy: -869.338 where: short stacking energy: -352.893 Base-Backbone interact. energy: -0.255 local terms energy: -339.740907 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -70.803 flat angles P-C4'-P energy: -55.943 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1191.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.781838 (E_RNA) where: Base-Base interactions energy: -865.700 where: short stacking energy: -356.978 Base-Backbone interact. energy: -0.559 local terms energy: -327.522571 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -101.132 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1130.635510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.635510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.778173 (E_RNA) where: Base-Base interactions energy: -812.248 where: short stacking energy: -324.546 Base-Backbone interact. energy: -3.539 local terms energy: -317.991372 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -93.944 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1104.753772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.753772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.712078 (E_RNA) where: Base-Base interactions energy: -795.456 where: short stacking energy: -298.300 Base-Backbone interact. energy: 0.660 local terms energy: -315.915965 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 5.958 (S_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: 203 Temperature: 1.250000 Total energy: -1116.624496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.624496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.280594 (E_RNA) where: Base-Base interactions energy: -799.321 where: short stacking energy: -324.789 Base-Backbone interact. energy: -0.915 local terms energy: -321.044274 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -94.525 Dist. restrs. and SS energy: 4.656 (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: 203 Temperature: 1.300000 Total energy: -1032.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.371232 (E_RNA) where: Base-Base interactions energy: -747.218 where: short stacking energy: -284.613 Base-Backbone interact. energy: 1.627 local terms energy: -293.781065 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 7.167 (S_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: 203 Temperature: 1.350000 Total energy: -1040.979095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.979095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.873728 (E_RNA) where: Base-Base interactions energy: -764.000 where: short stacking energy: -286.322 Base-Backbone interact. energy: -1.530 local terms energy: -277.343105 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -76.864 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: 204 Temperature: 0.900000 Total energy: -1327.668012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.668012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.627047 (E_RNA) where: Base-Base interactions energy: -938.409 where: short stacking energy: -397.973 Base-Backbone interact. energy: 1.761 local terms energy: -391.979332 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -82.875 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -112.340 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1251.325185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.325185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.942197 (E_RNA) where: Base-Base interactions energy: -888.245 where: short stacking energy: -361.979 Base-Backbone interact. energy: -0.662 local terms energy: -365.035050 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -104.931 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1239.355162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.355162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.662048 (E_RNA) where: Base-Base interactions energy: -882.125 where: short stacking energy: -360.742 Base-Backbone interact. energy: -2.116 local terms energy: -355.420392 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -99.827 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1242.956457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.956457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.155664 (E_RNA) where: Base-Base interactions energy: -873.700 where: short stacking energy: -361.441 Base-Backbone interact. energy: -0.428 local terms energy: -371.806297 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -72.947 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -57.818 tors. eta vs tors. theta energy: -107.042 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1160.980229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.060327 (E_RNA) where: Base-Base interactions energy: -839.367 where: short stacking energy: -329.442 Base-Backbone interact. energy: -1.686 local terms energy: -328.007756 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -87.035 Dist. restrs. and SS energy: 8.080 (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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1185.152567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.152567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.681682 (E_RNA) where: Base-Base interactions energy: -839.287 where: short stacking energy: -348.846 Base-Backbone interact. energy: -0.677 local terms energy: -348.717025 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -104.391 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1125.548375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.548375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.639337 (E_RNA) where: Base-Base interactions energy: -805.324 where: short stacking energy: -313.952 Base-Backbone interact. energy: -0.584 local terms energy: -323.730597 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -96.054 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1101.813959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.813959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.057960 (E_RNA) where: Base-Base interactions energy: -800.346 where: short stacking energy: -322.862 Base-Backbone interact. energy: 0.318 local terms energy: -303.030661 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -97.374 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1047.278453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.278453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.823315 (E_RNA) where: Base-Base interactions energy: -759.118 where: short stacking energy: -300.411 Base-Backbone interact. energy: -3.277 local terms energy: -289.427579 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -994.888650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.888650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.009899 (E_RNA) where: Base-Base interactions energy: -731.121 where: short stacking energy: -279.484 Base-Backbone interact. energy: -0.173 local terms energy: -266.716317 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -72.709 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1332.286264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.286264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.163032 (E_RNA) where: Base-Base interactions energy: -941.865 where: short stacking energy: -388.675 Base-Backbone interact. energy: -0.992 local terms energy: -390.306170 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -78.577 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -110.196 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: 205 Temperature: 0.950000 Total energy: -1256.486014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.486014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.250547 (E_RNA) where: Base-Base interactions energy: -896.743 where: short stacking energy: -369.243 Base-Backbone interact. energy: -2.308 local terms energy: -361.198938 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -103.757 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1227.947674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.947674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.316766 (E_RNA) where: Base-Base interactions energy: -860.581 where: short stacking energy: -345.011 Base-Backbone interact. energy: -0.475 local terms energy: -367.324343 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -65.907 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -106.591 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1213.117691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.117691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.529624 (E_RNA) where: Base-Base interactions energy: -876.143 where: short stacking energy: -353.483 Base-Backbone interact. energy: -1.401 local terms energy: -338.986014 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1188.393604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.393604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.079278 (E_RNA) where: Base-Base interactions energy: -860.993 where: short stacking energy: -357.351 Base-Backbone interact. energy: -3.129 local terms energy: -327.956949 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -74.139 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -102.894 Dist. restrs. and SS energy: 3.686 (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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1168.116101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.116101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.013886 (E_RNA) where: Base-Base interactions energy: -833.493 where: short stacking energy: -335.276 Base-Backbone interact. energy: 0.043 local terms energy: -338.564269 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -99.587 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1125.260070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.260070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.210733 (E_RNA) where: Base-Base interactions energy: -799.097 where: short stacking energy: -317.350 Base-Backbone interact. energy: -2.468 local terms energy: -325.646252 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -86.506 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1072.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.382309 (E_RNA) where: Base-Base interactions energy: -789.145 where: short stacking energy: -306.021 Base-Backbone interact. energy: 1.437 local terms energy: -290.673913 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -84.286 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1090.562703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.562703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.859618 (E_RNA) where: Base-Base interactions energy: -803.349 where: short stacking energy: -312.629 Base-Backbone interact. energy: -1.466 local terms energy: -289.045008 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -93.400 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1000.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.090818 (E_RNA) where: Base-Base interactions energy: -719.266 where: short stacking energy: -281.277 Base-Backbone interact. energy: -0.280 local terms energy: -286.544951 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 5.775 (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: 206 Temperature: 0.900000 Total energy: -1337.955876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.955876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.422929 (E_RNA) where: Base-Base interactions energy: -955.465 where: short stacking energy: -404.494 Base-Backbone interact. energy: 0.118 local terms energy: -383.075378 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -77.368 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -113.338 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1272.957106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.957106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.569832 (E_RNA) where: Base-Base interactions energy: -900.264 where: short stacking energy: -378.254 Base-Backbone interact. energy: -1.178 local terms energy: -375.127707 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -105.066 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1237.031742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.031742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.659013 (E_RNA) where: Base-Base interactions energy: -883.034 where: short stacking energy: -369.860 Base-Backbone interact. energy: 1.631 local terms energy: -358.256545 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1212.521767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.521767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.657443 (E_RNA) where: Base-Base interactions energy: -853.695 where: short stacking energy: -356.870 Base-Backbone interact. energy: -1.268 local terms energy: -358.694649 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -54.370 tors. eta vs tors. theta energy: -103.338 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1198.528117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.086816 (E_RNA) where: Base-Base interactions energy: -840.724 where: short stacking energy: -331.566 Base-Backbone interact. energy: 0.201 local terms energy: -361.563489 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -102.811 Dist. restrs. and SS energy: 3.559 (S_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: 206 Temperature: 1.150000 Total energy: -1139.706143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.706143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.393601 (E_RNA) where: Base-Base interactions energy: -817.461 where: short stacking energy: -346.280 Base-Backbone interact. energy: -2.371 local terms energy: -324.562087 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -99.524 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1116.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.203008 (E_RNA) where: Base-Base interactions energy: -794.368 where: short stacking energy: -319.556 Base-Backbone interact. energy: -1.269 local terms energy: -324.565937 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -75.093 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -92.162 Dist. restrs. and SS energy: 3.218 (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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1087.729159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.729159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.799899 (E_RNA) where: Base-Base interactions energy: -780.802 where: short stacking energy: -313.179 Base-Backbone interact. energy: -1.110 local terms energy: -317.887244 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -65.764 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: 12.071 (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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1010.744078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.744078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.748491 (E_RNA) where: Base-Base interactions energy: -731.254 where: short stacking energy: -280.785 Base-Backbone interact. energy: -0.998 local terms energy: -282.497115 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1075.821788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.821788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.288977 (E_RNA) where: Base-Base interactions energy: -774.700 where: short stacking energy: -320.231 Base-Backbone interact. energy: -1.773 local terms energy: -302.816169 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -96.605 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1301.967149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.967149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.631961 (E_RNA) where: Base-Base interactions energy: -916.347 where: short stacking energy: -396.057 Base-Backbone interact. energy: -0.590 local terms energy: -385.695429 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -83.096 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -114.179 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1258.289926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.289926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.589074 (E_RNA) where: Base-Base interactions energy: -884.888 where: short stacking energy: -361.459 Base-Backbone interact. energy: -0.073 local terms energy: -375.628028 where: bonds (distance) C4'-P energy: -72.630 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -108.162 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1242.687466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.687466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.705834 (E_RNA) where: Base-Base interactions energy: -873.829 where: short stacking energy: -366.552 Base-Backbone interact. energy: -0.110 local terms energy: -369.767035 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -74.806 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -53.628 tors. eta vs tors. theta energy: -110.136 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: 207 Temperature: 1.050000 Total energy: -1230.114305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.114305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.732843 (E_RNA) where: Base-Base interactions energy: -874.983 where: short stacking energy: -368.553 Base-Backbone interact. energy: -0.209 local terms energy: -357.540680 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -107.115 Dist. restrs. and SS energy: 2.619 (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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1192.075093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.075093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.938502 (E_RNA) where: Base-Base interactions energy: -846.392 where: short stacking energy: -346.612 Base-Backbone interact. energy: 0.351 local terms energy: -346.897441 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -102.572 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1116.632192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.632192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.273078 (E_RNA) where: Base-Base interactions energy: -803.069 where: short stacking energy: -320.277 Base-Backbone interact. energy: 3.519 local terms energy: -319.722871 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -52.254 tors. eta vs tors. theta energy: -84.472 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1109.140789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.140789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.862005 (E_RNA) where: Base-Base interactions energy: -800.430 where: short stacking energy: -319.689 Base-Backbone interact. energy: 0.208 local terms energy: -315.640028 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1067.272775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.083749 (E_RNA) where: Base-Base interactions energy: -764.718 where: short stacking energy: -287.739 Base-Backbone interact. energy: -1.359 local terms energy: -308.006429 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -84.954 Dist. restrs. and SS energy: 6.811 (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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1060.693472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.693472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.934506 (E_RNA) where: Base-Base interactions energy: -789.615 where: short stacking energy: -301.491 Base-Backbone interact. energy: 4.712 local terms energy: -280.031127 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -85.972 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: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1082.809336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.809336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.594021 (E_RNA) where: Base-Base interactions energy: -771.169 where: short stacking energy: -311.250 Base-Backbone interact. energy: 0.560 local terms energy: -312.985372 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -89.385 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1277.332659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.332659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.309857 (E_RNA) where: Base-Base interactions energy: -897.762 where: short stacking energy: -369.788 Base-Backbone interact. energy: -1.043 local terms energy: -382.504467 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -78.471 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -114.224 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: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1287.365853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.365853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.228892 (E_RNA) where: Base-Base interactions energy: -910.220 where: short stacking energy: -382.622 Base-Backbone interact. energy: -0.883 local terms energy: -378.125023 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -78.962 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -110.661 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1268.525182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.547615 (E_RNA) where: Base-Base interactions energy: -905.160 where: short stacking energy: -384.978 Base-Backbone interact. energy: -0.551 local terms energy: -364.836879 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -74.697 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -113.860 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: 208 Temperature: 1.050000 Total energy: -1197.875079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.875079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.978850 (E_RNA) where: Base-Base interactions energy: -846.658 where: short stacking energy: -346.686 Base-Backbone interact. energy: -0.842 local terms energy: -351.479336 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -106.291 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1201.691722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.691722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.251548 (E_RNA) where: Base-Base interactions energy: -847.336 where: short stacking energy: -345.197 Base-Backbone interact. energy: -0.517 local terms energy: -354.399023 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -105.210 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1115.465081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.465081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.806517 (E_RNA) where: Base-Base interactions energy: -803.872 where: short stacking energy: -337.817 Base-Backbone interact. energy: 4.551 local terms energy: -317.484881 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -96.503 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1092.391618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.782967 (E_RNA) where: Base-Base interactions energy: -797.837 where: short stacking energy: -316.612 Base-Backbone interact. energy: -1.135 local terms energy: -297.811247 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -86.460 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1070.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.493365 (E_RNA) where: Base-Base interactions energy: -775.260 where: short stacking energy: -299.986 Base-Backbone interact. energy: 3.714 local terms energy: -307.947127 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -52.360 tors. eta vs tors. theta energy: -81.191 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1089.756723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.756723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.596190 (E_RNA) where: Base-Base interactions energy: -779.579 where: short stacking energy: -309.770 Base-Backbone interact. energy: -1.173 local terms energy: -309.844136 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -992.488267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.488267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.833123 (E_RNA) where: Base-Base interactions energy: -757.623 where: short stacking energy: -281.794 Base-Backbone interact. energy: 0.750 local terms energy: -240.960775 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1281.332948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.332948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.746282 (E_RNA) where: Base-Base interactions energy: -905.594 where: short stacking energy: -372.973 Base-Backbone interact. energy: -0.408 local terms energy: -378.744285 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -112.759 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1265.528556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.528556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.981193 (E_RNA) where: Base-Base interactions energy: -899.701 where: short stacking energy: -355.497 Base-Backbone interact. energy: -1.041 local terms energy: -367.239442 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -102.900 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1236.802743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.802743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.432050 (E_RNA) where: Base-Base interactions energy: -903.165 where: short stacking energy: -364.546 Base-Backbone interact. energy: -1.564 local terms energy: -333.703768 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -73.204 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1222.909338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.909338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.712906 (E_RNA) where: Base-Base interactions energy: -855.880 where: short stacking energy: -350.144 Base-Backbone interact. energy: 1.955 local terms energy: -369.788273 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -105.941 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1222.354720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.354720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.874714 (E_RNA) where: Base-Base interactions energy: -857.088 where: short stacking energy: -337.502 Base-Backbone interact. energy: -2.345 local terms energy: -363.441494 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -107.231 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1118.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.109358 (E_RNA) where: Base-Base interactions energy: -798.447 where: short stacking energy: -318.950 Base-Backbone interact. energy: -1.261 local terms energy: -324.400878 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -77.912 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 5.718 (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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1122.213580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.213580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.162162 (E_RNA) where: Base-Base interactions energy: -822.881 where: short stacking energy: -326.269 Base-Backbone interact. energy: -0.367 local terms energy: -299.914257 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -64.225 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -100.466 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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1083.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.135204 (E_RNA) where: Base-Base interactions energy: -800.512 where: short stacking energy: -319.980 Base-Backbone interact. energy: -0.191 local terms energy: -290.432581 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -78.741 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1111.883543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.883543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.891794 (E_RNA) where: Base-Base interactions energy: -807.448 where: short stacking energy: -334.644 Base-Backbone interact. energy: -0.079 local terms energy: -308.364919 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -100.903 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -971.604923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.604923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.351669 (E_RNA) where: Base-Base interactions energy: -705.824 where: short stacking energy: -267.992 Base-Backbone interact. energy: -0.899 local terms energy: -268.628861 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -65.425 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1282.503665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.503665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.476610 (E_RNA) where: Base-Base interactions energy: -908.723 where: short stacking energy: -368.016 Base-Backbone interact. energy: 1.033 local terms energy: -377.786248 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -78.371 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -105.769 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1266.532321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.532321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.598233 (E_RNA) where: Base-Base interactions energy: -884.830 where: short stacking energy: -353.195 Base-Backbone interact. energy: -0.711 local terms energy: -384.056555 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -77.333 flat angles P-C4'-P energy: -60.097 tors. eta vs tors. theta energy: -106.515 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1247.444790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.444790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.810253 (E_RNA) where: Base-Base interactions energy: -875.510 where: short stacking energy: -355.425 Base-Backbone interact. energy: -0.241 local terms energy: -372.224256 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -72.100 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -107.495 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1230.525742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.525742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.190734 (E_RNA) where: Base-Base interactions energy: -855.560 where: short stacking energy: -360.737 Base-Backbone interact. energy: -1.100 local terms energy: -374.705417 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -73.908 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -109.750 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1194.654489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.654489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.881673 (E_RNA) where: Base-Base interactions energy: -839.140 where: short stacking energy: -351.033 Base-Backbone interact. energy: -1.683 local terms energy: -355.058228 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -105.574 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1106.998891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.998891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.968203 (E_RNA) where: Base-Base interactions energy: -809.761 where: short stacking energy: -299.968 Base-Backbone interact. energy: 0.942 local terms energy: -309.149484 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: 10.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1099.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.602284 (E_RNA) where: Base-Base interactions energy: -802.385 where: short stacking energy: -318.007 Base-Backbone interact. energy: -0.790 local terms energy: -300.427471 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -86.140 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1069.227471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.227471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.981269 (E_RNA) where: Base-Base interactions energy: -776.912 where: short stacking energy: -316.333 Base-Backbone interact. energy: -0.470 local terms energy: -297.599466 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -90.396 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1101.444945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.444945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.800680 (E_RNA) where: Base-Base interactions energy: -790.124 where: short stacking energy: -308.087 Base-Backbone interact. energy: -0.791 local terms energy: -316.759224 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -91.010 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -984.719676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.719676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.773993 (E_RNA) where: Base-Base interactions energy: -718.950 where: short stacking energy: -281.607 Base-Backbone interact. energy: 7.552 local terms energy: -279.376078 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -76.072 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1293.900846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.900846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.130442 (E_RNA) where: Base-Base interactions energy: -915.630 where: short stacking energy: -381.267 Base-Backbone interact. energy: 2.559 local terms energy: -383.059449 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -84.129 flat angles P-C4'-P energy: -57.536 tors. eta vs tors. theta energy: -107.897 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1267.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.556391 (E_RNA) where: Base-Base interactions energy: -884.177 where: short stacking energy: -370.381 Base-Backbone interact. energy: -0.041 local terms energy: -386.338867 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -114.089 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1254.226889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.226889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.234794 (E_RNA) where: Base-Base interactions energy: -894.785 where: short stacking energy: -378.372 Base-Backbone interact. energy: -0.107 local terms energy: -360.342634 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -104.619 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1235.621235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.621235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.500590 (E_RNA) where: Base-Base interactions energy: -874.894 where: short stacking energy: -370.943 Base-Backbone interact. energy: -0.258 local terms energy: -361.347962 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -75.844 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -109.213 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1181.643214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.643214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.809655 (E_RNA) where: Base-Base interactions energy: -814.860 where: short stacking energy: -335.653 Base-Backbone interact. energy: -0.664 local terms energy: -367.285126 where: bonds (distance) C4'-P energy: -67.156 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -105.600 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1132.322220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.322220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.139613 (E_RNA) where: Base-Base interactions energy: -797.451 where: short stacking energy: -325.760 Base-Backbone interact. energy: 4.969 local terms energy: -342.657290 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1099.226257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.226257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.861199 (E_RNA) where: Base-Base interactions energy: -806.114 where: short stacking energy: -302.363 Base-Backbone interact. energy: -1.290 local terms energy: -297.457911 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1107.710266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.710266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.732974 (E_RNA) where: Base-Base interactions energy: -801.470 where: short stacking energy: -318.696 Base-Backbone interact. energy: -2.618 local terms energy: -306.644700 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -93.469 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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1057.832263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.832263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.642826 (E_RNA) where: Base-Base interactions energy: -783.985 where: short stacking energy: -309.113 Base-Backbone interact. energy: 10.097 local terms energy: -286.754379 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -83.795 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -984.080623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.080623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.727053 (E_RNA) where: Base-Base interactions energy: -722.121 where: short stacking energy: -274.246 Base-Backbone interact. energy: 4.286 local terms energy: -273.892427 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -72.610 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1307.322632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.322632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.329582 (E_RNA) where: Base-Base interactions energy: -915.911 where: short stacking energy: -391.342 Base-Backbone interact. energy: -0.441 local terms energy: -392.977325 where: bonds (distance) C4'-P energy: -73.653 bonds (distance) P-C4' energy: -75.651 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -111.076 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: 212 Temperature: 0.950000 Total energy: -1265.796900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.796900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.976867 (E_RNA) where: Base-Base interactions energy: -883.633 where: short stacking energy: -373.430 Base-Backbone interact. energy: 0.093 local terms energy: -384.436853 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -76.101 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -112.412 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1251.807212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.538966 (E_RNA) where: Base-Base interactions energy: -880.876 where: short stacking energy: -377.510 Base-Backbone interact. energy: 3.114 local terms energy: -374.776403 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -111.161 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1233.331325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.331325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.166630 (E_RNA) where: Base-Base interactions energy: -863.621 where: short stacking energy: -352.796 Base-Backbone interact. energy: -1.802 local terms energy: -368.743463 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -72.835 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -110.746 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1175.022758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.022758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.376724 (E_RNA) where: Base-Base interactions energy: -831.822 where: short stacking energy: -321.703 Base-Backbone interact. energy: 3.221 local terms energy: -347.776223 where: bonds (distance) C4'-P energy: -72.447 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -95.294 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1145.430387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.430387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.310918 (E_RNA) where: Base-Base interactions energy: -810.691 where: short stacking energy: -331.209 Base-Backbone interact. energy: -0.457 local terms energy: -335.162956 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -101.656 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1156.099499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.099499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.118440 (E_RNA) where: Base-Base interactions energy: -839.208 where: short stacking energy: -347.418 Base-Backbone interact. energy: 1.118 local terms energy: -321.027965 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -102.738 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1052.537171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.537171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.813245 (E_RNA) where: Base-Base interactions energy: -756.668 where: short stacking energy: -288.676 Base-Backbone interact. energy: 2.581 local terms energy: -305.726079 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: 7.276 (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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1078.604621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.604621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.065975 (E_RNA) where: Base-Base interactions energy: -775.827 where: short stacking energy: -306.172 Base-Backbone interact. energy: 0.446 local terms energy: -308.684682 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -993.337891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.337891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.554758 (E_RNA) where: Base-Base interactions energy: -712.587 where: short stacking energy: -294.544 Base-Backbone interact. energy: -1.459 local terms energy: -287.509243 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1306.924958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.924958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.518108 (E_RNA) where: Base-Base interactions energy: -930.686 where: short stacking energy: -371.910 Base-Backbone interact. energy: -0.608 local terms energy: -378.224073 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -107.423 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1266.093093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.093093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.390955 (E_RNA) where: Base-Base interactions energy: -894.597 where: short stacking energy: -367.874 Base-Backbone interact. energy: 1.016 local terms energy: -373.809507 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -66.104 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -61.901 tors. eta vs tors. theta energy: -108.061 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1241.322425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.322425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.133711 (E_RNA) where: Base-Base interactions energy: -885.743 where: short stacking energy: -364.121 Base-Backbone interact. energy: -2.584 local terms energy: -356.805990 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -109.257 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1214.905902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.905902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.285759 (E_RNA) where: Base-Base interactions energy: -856.805 where: short stacking energy: -354.526 Base-Backbone interact. energy: 0.068 local terms energy: -359.548860 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -108.010 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1173.307466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.307466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.923383 (E_RNA) where: Base-Base interactions energy: -826.513 where: short stacking energy: -350.447 Base-Backbone interact. energy: 0.996 local terms energy: -350.407064 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -102.588 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1170.039613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.039613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.384557 (E_RNA) where: Base-Base interactions energy: -834.960 where: short stacking energy: -322.937 Base-Backbone interact. energy: -1.007 local terms energy: -335.417013 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -101.000 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1131.123718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.123718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.399524 (E_RNA) where: Base-Base interactions energy: -811.039 where: short stacking energy: -322.947 Base-Backbone interact. energy: 0.722 local terms energy: -324.082302 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -76.719 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -96.622 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1051.422748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.422748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.689520 (E_RNA) where: Base-Base interactions energy: -743.381 where: short stacking energy: -272.198 Base-Backbone interact. energy: -0.473 local terms energy: -312.835822 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1021.860636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.860636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.219684 (E_RNA) where: Base-Base interactions energy: -745.242 where: short stacking energy: -290.840 Base-Backbone interact. energy: -3.256 local terms energy: -277.721754 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -82.518 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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -984.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.747358 (E_RNA) where: Base-Base interactions energy: -732.838 where: short stacking energy: -283.154 Base-Backbone interact. energy: -1.322 local terms energy: -254.586787 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -70.918 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1279.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.368794 (E_RNA) where: Base-Base interactions energy: -893.564 where: short stacking energy: -379.482 Base-Backbone interact. energy: -1.757 local terms energy: -385.048134 where: bonds (distance) C4'-P energy: -71.639 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -106.625 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1261.153136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.153136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.113452 (E_RNA) where: Base-Base interactions energy: -898.092 where: short stacking energy: -373.812 Base-Backbone interact. energy: -2.553 local terms energy: -362.468728 where: bonds (distance) C4'-P energy: -76.116 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -108.981 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1230.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.278067 (E_RNA) where: Base-Base interactions energy: -863.970 where: short stacking energy: -360.290 Base-Backbone interact. energy: -0.019 local terms energy: -367.289547 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -81.596 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -106.013 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1215.159719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.159719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.169965 (E_RNA) where: Base-Base interactions energy: -880.272 where: short stacking energy: -374.442 Base-Backbone interact. energy: -0.268 local terms energy: -335.630181 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -104.436 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: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1185.565218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.565218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.034449 (E_RNA) where: Base-Base interactions energy: -856.686 where: short stacking energy: -334.371 Base-Backbone interact. energy: -1.729 local terms energy: -327.836382 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -90.593 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1126.782160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.782160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.760098 (E_RNA) where: Base-Base interactions energy: -819.787 where: short stacking energy: -333.173 Base-Backbone interact. energy: -0.352 local terms energy: -311.621002 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -89.710 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1136.079151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.634377 (E_RNA) where: Base-Base interactions energy: -811.041 where: short stacking energy: -337.011 Base-Backbone interact. energy: -0.355 local terms energy: -327.238522 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -97.099 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1031.497589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.497589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.687794 (E_RNA) where: Base-Base interactions energy: -741.703 where: short stacking energy: -288.177 Base-Backbone interact. energy: -1.173 local terms energy: -291.811487 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -77.275 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1062.839460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.839460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.231360 (E_RNA) where: Base-Base interactions energy: -775.854 where: short stacking energy: -297.443 Base-Backbone interact. energy: -0.812 local terms energy: -289.565626 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -82.695 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -997.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.055616 (E_RNA) where: Base-Base interactions energy: -719.656 where: short stacking energy: -292.696 Base-Backbone interact. energy: -0.139 local terms energy: -283.260502 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -75.738 Dist. restrs. and SS energy: 5.405 (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: 215 Temperature: 0.900000 Total energy: -1291.106419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.106419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.037507 (E_RNA) where: Base-Base interactions energy: -907.839 where: short stacking energy: -393.403 Base-Backbone interact. energy: -2.231 local terms energy: -381.967707 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -116.994 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1277.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.662581 (E_RNA) where: Base-Base interactions energy: -910.154 where: short stacking energy: -373.507 Base-Backbone interact. energy: 3.037 local terms energy: -372.544990 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -73.048 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -102.623 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1257.309683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.309683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.751556 (E_RNA) where: Base-Base interactions energy: -887.297 where: short stacking energy: -376.990 Base-Backbone interact. energy: 0.378 local terms energy: -370.832460 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -81.788 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -107.990 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1215.326072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.326072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.699745 (E_RNA) where: Base-Base interactions energy: -873.182 where: short stacking energy: -358.703 Base-Backbone interact. energy: -0.310 local terms energy: -344.207777 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -99.797 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1184.659679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.659679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.480600 (E_RNA) where: Base-Base interactions energy: -851.749 where: short stacking energy: -339.466 Base-Backbone interact. energy: 0.954 local terms energy: -334.686440 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -98.075 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1178.108757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.108757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.587218 (E_RNA) where: Base-Base interactions energy: -841.655 where: short stacking energy: -331.630 Base-Backbone interact. energy: -0.348 local terms energy: -337.584369 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -78.394 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -95.267 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1104.265766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.265766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.500687 (E_RNA) where: Base-Base interactions energy: -805.047 where: short stacking energy: -316.150 Base-Backbone interact. energy: 1.773 local terms energy: -309.227336 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -91.499 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1086.792517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.792517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.505932 (E_RNA) where: Base-Base interactions energy: -787.235 where: short stacking energy: -294.638 Base-Backbone interact. energy: 2.402 local terms energy: -307.673668 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -79.168 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1027.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.948194 (E_RNA) where: Base-Base interactions energy: -719.772 where: short stacking energy: -282.192 Base-Backbone interact. energy: -0.718 local terms energy: -316.458430 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -80.432 Dist. restrs. and SS energy: 9.181 (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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1040.306511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.306511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.704733 (E_RNA) where: Base-Base interactions energy: -758.211 where: short stacking energy: -298.303 Base-Backbone interact. energy: -0.517 local terms energy: -285.543384 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -81.176 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1289.125962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.125962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.323302 (E_RNA) where: Base-Base interactions energy: -899.852 where: short stacking energy: -389.453 Base-Backbone interact. energy: -1.711 local terms energy: -387.760639 where: bonds (distance) C4'-P energy: -69.228 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -109.219 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1295.377762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.377762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.573795 (E_RNA) where: Base-Base interactions energy: -933.185 where: short stacking energy: -369.809 Base-Backbone interact. energy: -1.001 local terms energy: -363.387756 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -57.537 tors. eta vs tors. theta energy: -107.051 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1234.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.400985 (E_RNA) where: Base-Base interactions energy: -866.333 where: short stacking energy: -364.744 Base-Backbone interact. energy: -0.847 local terms energy: -368.220532 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -79.644 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -108.646 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1214.265510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.265510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.458009 (E_RNA) where: Base-Base interactions energy: -859.877 where: short stacking energy: -365.686 Base-Backbone interact. energy: -2.107 local terms energy: -354.473168 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -112.166 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1183.947734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.947734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.862686 (E_RNA) where: Base-Base interactions energy: -817.884 where: short stacking energy: -335.345 Base-Backbone interact. energy: -0.904 local terms energy: -366.074155 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -100.378 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1176.009493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.009493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.281897 (E_RNA) where: Base-Base interactions energy: -839.693 where: short stacking energy: -344.141 Base-Backbone interact. energy: -0.015 local terms energy: -337.574507 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -96.506 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1101.560749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.560749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.110277 (E_RNA) where: Base-Base interactions energy: -804.077 where: short stacking energy: -294.383 Base-Backbone interact. energy: 2.918 local terms energy: -303.950811 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -90.018 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1078.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.608959 (E_RNA) where: Base-Base interactions energy: -778.174 where: short stacking energy: -306.854 Base-Backbone interact. energy: -1.622 local terms energy: -302.812935 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -84.500 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1045.427748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.427748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.175569 (E_RNA) where: Base-Base interactions energy: -746.019 where: short stacking energy: -299.695 Base-Backbone interact. energy: -1.983 local terms energy: -304.173369 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -995.902004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.902004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.143414 (E_RNA) where: Base-Base interactions energy: -733.323 where: short stacking energy: -283.906 Base-Backbone interact. energy: 1.618 local terms energy: -272.438948 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -81.511 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1293.605980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.605980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.015180 (E_RNA) where: Base-Base interactions energy: -902.309 where: short stacking energy: -374.896 Base-Backbone interact. energy: -0.636 local terms energy: -391.070089 where: bonds (distance) C4'-P energy: -67.297 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -57.475 tors. eta vs tors. theta energy: -115.908 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1268.965119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.965119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.599072 (E_RNA) where: Base-Base interactions energy: -919.979 where: short stacking energy: -373.235 Base-Backbone interact. energy: -0.704 local terms energy: -350.916370 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -104.645 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1272.377166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.377166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.236107 (E_RNA) where: Base-Base interactions energy: -918.582 where: short stacking energy: -363.104 Base-Backbone interact. energy: -1.424 local terms energy: -356.230169 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -96.611 Dist. restrs. and SS energy: 3.859 (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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1217.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.254329 (E_RNA) where: Base-Base interactions energy: -857.189 where: short stacking energy: -365.306 Base-Backbone interact. energy: -1.197 local terms energy: -359.868392 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -108.548 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1189.671775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.671775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.196224 (E_RNA) where: Base-Base interactions energy: -857.108 where: short stacking energy: -370.786 Base-Backbone interact. energy: -0.405 local terms energy: -333.760326 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -102.511 Dist. restrs. and SS energy: 1.524 (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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1155.358609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.358609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.592515 (E_RNA) where: Base-Base interactions energy: -818.329 where: short stacking energy: -334.676 Base-Backbone interact. energy: -1.064 local terms energy: -337.199318 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -97.100 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1084.024607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.024607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.650404 (E_RNA) where: Base-Base interactions energy: -768.161 where: short stacking energy: -299.992 Base-Backbone interact. energy: -0.775 local terms energy: -320.713609 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: 5.626 (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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1080.428174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.428174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.702389 (E_RNA) where: Base-Base interactions energy: -801.135 where: short stacking energy: -316.467 Base-Backbone interact. energy: 0.679 local terms energy: -287.246083 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -83.338 Dist. restrs. and SS energy: 7.274 (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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1059.289612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.289612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.951628 (E_RNA) where: Base-Base interactions energy: -763.913 where: short stacking energy: -288.157 Base-Backbone interact. energy: -0.966 local terms energy: -300.072655 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -70.956 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 5.662 (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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1017.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.213161 (E_RNA) where: Base-Base interactions energy: -726.615 where: short stacking energy: -295.381 Base-Backbone interact. energy: -2.431 local terms energy: -293.167726 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1305.225350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.832722 (E_RNA) where: Base-Base interactions energy: -938.438 where: short stacking energy: -393.234 Base-Backbone interact. energy: -0.357 local terms energy: -370.037015 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -80.431 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -111.048 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1276.110593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.110593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.602630 (E_RNA) where: Base-Base interactions energy: -895.367 where: short stacking energy: -388.412 Base-Backbone interact. energy: -1.269 local terms energy: -379.967280 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1259.352333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.352333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.350471 (E_RNA) where: Base-Base interactions energy: -899.572 where: short stacking energy: -365.837 Base-Backbone interact. energy: -1.463 local terms energy: -360.316336 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -69.817 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -103.914 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1215.466178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.466178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.173981 (E_RNA) where: Base-Base interactions energy: -841.722 where: short stacking energy: -349.487 Base-Backbone interact. energy: -0.332 local terms energy: -374.119908 where: bonds (distance) C4'-P energy: -73.394 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -55.681 tors. eta vs tors. theta energy: -101.866 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1167.678441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.678441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.208924 (E_RNA) where: Base-Base interactions energy: -838.943 where: short stacking energy: -338.171 Base-Backbone interact. energy: -1.397 local terms energy: -330.868263 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -50.625 tors. eta vs tors. theta energy: -100.150 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1175.487444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.487444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.709113 (E_RNA) where: Base-Base interactions energy: -822.384 where: short stacking energy: -344.861 Base-Backbone interact. energy: -0.070 local terms energy: -355.503196 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -103.624 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1107.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.437387 (E_RNA) where: Base-Base interactions energy: -789.123 where: short stacking energy: -296.146 Base-Backbone interact. energy: -1.549 local terms energy: -325.764728 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -84.781 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1069.270618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.270618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.730676 (E_RNA) where: Base-Base interactions energy: -757.724 where: short stacking energy: -308.450 Base-Backbone interact. energy: 4.532 local terms energy: -321.537976 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -95.754 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1029.274020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.274020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.440867 (E_RNA) where: Base-Base interactions energy: -754.450 where: short stacking energy: -290.947 Base-Backbone interact. energy: 3.351 local terms energy: -282.342258 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -85.248 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -995.815993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.815993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.297098 (E_RNA) where: Base-Base interactions energy: -743.762 where: short stacking energy: -281.756 Base-Backbone interact. energy: -2.499 local terms energy: -255.036127 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 5.481 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1319.492984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.492984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.170073 (E_RNA) where: Base-Base interactions energy: -937.862 where: short stacking energy: -381.400 Base-Backbone interact. energy: -1.156 local terms energy: -381.151823 where: bonds (distance) C4'-P energy: -68.256 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -117.001 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1290.584955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.584955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.597097 (E_RNA) where: Base-Base interactions energy: -915.388 where: short stacking energy: -374.821 Base-Backbone interact. energy: -1.825 local terms energy: -375.384285 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -70.473 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -107.703 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1242.093953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.093953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.472255 (E_RNA) where: Base-Base interactions energy: -875.122 where: short stacking energy: -366.642 Base-Backbone interact. energy: -0.948 local terms energy: -367.402662 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -83.597 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -110.106 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1206.867745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.867745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.528410 (E_RNA) where: Base-Base interactions energy: -848.579 where: short stacking energy: -356.531 Base-Backbone interact. energy: -0.604 local terms energy: -358.345055 where: bonds (distance) C4'-P energy: -70.533 bonds (distance) P-C4' energy: -61.196 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -103.206 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1216.585854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.585854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.544517 (E_RNA) where: Base-Base interactions energy: -871.649 where: short stacking energy: -360.495 Base-Backbone interact. energy: -2.381 local terms energy: -344.514954 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -103.317 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1122.944739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.944739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.992224 (E_RNA) where: Base-Base interactions energy: -801.794 where: short stacking energy: -317.297 Base-Backbone interact. energy: -0.151 local terms energy: -325.047412 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -76.823 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -82.262 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1158.463178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.463178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.576247 (E_RNA) where: Base-Base interactions energy: -841.926 where: short stacking energy: -344.593 Base-Backbone interact. energy: 1.894 local terms energy: -319.962964 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -101.103 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1038.043378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.043378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.373968 (E_RNA) where: Base-Base interactions energy: -745.421 where: short stacking energy: -274.305 Base-Backbone interact. energy: -2.419 local terms energy: -294.534453 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1020.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.315226 (E_RNA) where: Base-Base interactions energy: -732.175 where: short stacking energy: -277.275 Base-Backbone interact. energy: -0.021 local terms energy: -289.119488 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -985.613265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.579161 (E_RNA) where: Base-Base interactions energy: -706.397 where: short stacking energy: -269.363 Base-Backbone interact. energy: 0.034 local terms energy: -287.215970 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -84.484 Dist. restrs. and SS energy: 7.966 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1313.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.654667 (E_RNA) where: Base-Base interactions energy: -919.389 where: short stacking energy: -380.632 Base-Backbone interact. energy: -0.712 local terms energy: -393.553142 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -60.617 tors. eta vs tors. theta energy: -115.599 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1279.335219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.335219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.647001 (E_RNA) where: Base-Base interactions energy: -904.727 where: short stacking energy: -372.059 Base-Backbone interact. energy: -1.659 local terms energy: -376.261599 where: bonds (distance) C4'-P energy: -76.442 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -110.802 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1215.158961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.158961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.590970 (E_RNA) where: Base-Base interactions energy: -866.177 where: short stacking energy: -365.413 Base-Backbone interact. energy: -0.206 local terms energy: -349.207740 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -103.648 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1223.983982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.983982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.516051 (E_RNA) where: Base-Base interactions energy: -852.743 where: short stacking energy: -359.766 Base-Backbone interact. energy: -0.826 local terms energy: -370.946408 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -70.342 flat angles P-C4'-P energy: -56.264 tors. eta vs tors. theta energy: -109.656 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1205.544294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.544294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.035890 (E_RNA) where: Base-Base interactions energy: -850.042 where: short stacking energy: -340.907 Base-Backbone interact. energy: 2.622 local terms energy: -358.616471 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -103.152 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1120.941571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.941571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.650437 (E_RNA) where: Base-Base interactions energy: -819.046 where: short stacking energy: -334.217 Base-Backbone interact. energy: -1.659 local terms energy: -304.945127 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -93.950 Dist. restrs. and SS energy: 4.709 (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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1142.778497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.778497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.219396 (E_RNA) where: Base-Base interactions energy: -826.424 where: short stacking energy: -339.648 Base-Backbone interact. energy: -2.751 local terms energy: -315.082477 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -104.259 Dist. restrs. and SS energy: 1.441 (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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1042.604474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.604474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.848179 (E_RNA) where: Base-Base interactions energy: -743.627 where: short stacking energy: -295.534 Base-Backbone interact. energy: -1.583 local terms energy: -299.637889 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1024.262401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.262401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.987266 (E_RNA) where: Base-Base interactions energy: -746.101 where: short stacking energy: -292.746 Base-Backbone interact. energy: -2.348 local terms energy: -280.538533 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1015.451473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.252689 (E_RNA) where: Base-Base interactions energy: -755.503 where: short stacking energy: -308.122 Base-Backbone interact. energy: 1.677 local terms energy: -271.426730 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1306.687536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.687536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.440852 (E_RNA) where: Base-Base interactions energy: -913.415 where: short stacking energy: -376.421 Base-Backbone interact. energy: -1.539 local terms energy: -392.486701 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -60.982 tors. eta vs tors. theta energy: -114.144 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1288.553841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.553841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.334305 (E_RNA) where: Base-Base interactions energy: -905.555 where: short stacking energy: -382.923 Base-Backbone interact. energy: -0.490 local terms energy: -386.289420 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -84.329 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -114.873 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1220.743723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.743723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.434985 (E_RNA) where: Base-Base interactions energy: -859.454 where: short stacking energy: -360.327 Base-Backbone interact. energy: -0.550 local terms energy: -361.430848 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -78.704 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -106.688 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1221.345547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.345547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.242084 (E_RNA) where: Base-Base interactions energy: -860.706 where: short stacking energy: -356.630 Base-Backbone interact. energy: -3.167 local terms energy: -358.368722 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -113.083 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1200.813945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.813945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.391468 (E_RNA) where: Base-Base interactions energy: -840.468 where: short stacking energy: -344.335 Base-Backbone interact. energy: -0.183 local terms energy: -360.740597 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -72.290 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -97.641 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1181.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.019770 (E_RNA) where: Base-Base interactions energy: -846.938 where: short stacking energy: -349.232 Base-Backbone interact. energy: -0.335 local terms energy: -334.746227 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1118.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.936317 (E_RNA) where: Base-Base interactions energy: -826.558 where: short stacking energy: -333.119 Base-Backbone interact. energy: -2.228 local terms energy: -294.149695 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1075.659679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.659679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.939091 (E_RNA) where: Base-Base interactions energy: -774.510 where: short stacking energy: -300.444 Base-Backbone interact. energy: -0.910 local terms energy: -305.518849 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -79.554 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1050.601826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.601826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.702957 (E_RNA) where: Base-Base interactions energy: -754.260 where: short stacking energy: -289.290 Base-Backbone interact. energy: -1.053 local terms energy: -299.389723 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -85.145 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1016.566486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.566486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.549170 (E_RNA) where: Base-Base interactions energy: -734.134 where: short stacking energy: -285.828 Base-Backbone interact. energy: 2.964 local terms energy: -290.379173 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -84.746 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1306.098924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.098924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.544370 (E_RNA) where: Base-Base interactions energy: -934.150 where: short stacking energy: -374.303 Base-Backbone interact. energy: -0.901 local terms energy: -371.493386 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -110.767 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1277.443784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.443784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.911634 (E_RNA) where: Base-Base interactions energy: -909.079 where: short stacking energy: -384.960 Base-Backbone interact. energy: 0.088 local terms energy: -368.920717 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -82.708 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -112.698 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1248.556378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.556378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.904567 (E_RNA) where: Base-Base interactions energy: -871.750 where: short stacking energy: -366.938 Base-Backbone interact. energy: -0.117 local terms energy: -377.037804 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -56.573 tors. eta vs tors. theta energy: -112.665 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1195.387592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.387592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.118094 (E_RNA) where: Base-Base interactions energy: -859.073 where: short stacking energy: -353.420 Base-Backbone interact. energy: -1.044 local terms energy: -336.001199 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -104.171 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1210.176216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.176216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.496040 (E_RNA) where: Base-Base interactions energy: -846.172 where: short stacking energy: -363.294 Base-Backbone interact. energy: -0.554 local terms energy: -364.770645 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -104.791 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1193.582799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.582799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.701833 (E_RNA) where: Base-Base interactions energy: -833.770 where: short stacking energy: -341.534 Base-Backbone interact. energy: -1.587 local terms energy: -359.345482 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1097.347472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.347472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.544391 (E_RNA) where: Base-Base interactions energy: -767.473 where: short stacking energy: -323.917 Base-Backbone interact. energy: -0.735 local terms energy: -336.155126 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -98.229 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1079.569508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.569508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.434720 (E_RNA) where: Base-Base interactions energy: -797.429 where: short stacking energy: -314.166 Base-Backbone interact. energy: 0.203 local terms energy: -289.209400 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -84.063 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1055.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.794441 (E_RNA) where: Base-Base interactions energy: -755.825 where: short stacking energy: -304.045 Base-Backbone interact. energy: 1.474 local terms energy: -304.443337 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -84.213 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1015.033067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.033067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.538388 (E_RNA) where: Base-Base interactions energy: -717.074 where: short stacking energy: -277.964 Base-Backbone interact. energy: -2.166 local terms energy: -304.298219 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -82.077 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1318.539619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.539619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.737376 (E_RNA) where: Base-Base interactions energy: -927.657 where: short stacking energy: -386.659 Base-Backbone interact. energy: -0.586 local terms energy: -391.494853 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -63.107 tors. eta vs tors. theta energy: -112.235 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1255.293450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.293450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.016070 (E_RNA) where: Base-Base interactions energy: -889.821 where: short stacking energy: -383.989 Base-Backbone interact. energy: 2.387 local terms energy: -368.581874 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -76.787 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -113.217 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1253.278953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.278953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.647318 (E_RNA) where: Base-Base interactions energy: -885.877 where: short stacking energy: -368.484 Base-Backbone interact. energy: 0.528 local terms energy: -368.297659 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -106.486 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1221.042011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.103586 (E_RNA) where: Base-Base interactions energy: -870.803 where: short stacking energy: -367.624 Base-Backbone interact. energy: -1.572 local terms energy: -349.994620 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -111.426 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1189.702199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.702199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.269419 (E_RNA) where: Base-Base interactions energy: -834.845 where: short stacking energy: -343.379 Base-Backbone interact. energy: -0.431 local terms energy: -354.993436 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -107.464 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1168.593497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.593497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.471614 (E_RNA) where: Base-Base interactions energy: -840.725 where: short stacking energy: -338.621 Base-Backbone interact. energy: -0.047 local terms energy: -330.699762 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -96.074 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1080.878063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.878063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.519434 (E_RNA) where: Base-Base interactions energy: -775.186 where: short stacking energy: -298.850 Base-Backbone interact. energy: 1.407 local terms energy: -314.717368 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -86.800 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1063.907025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.907025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.710862 (E_RNA) where: Base-Base interactions energy: -776.841 where: short stacking energy: -317.866 Base-Backbone interact. energy: -2.569 local terms energy: -288.300614 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 3.804 (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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1034.098276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.098276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.735921 (E_RNA) where: Base-Base interactions energy: -769.203 where: short stacking energy: -295.705 Base-Backbone interact. energy: 2.404 local terms energy: -274.936631 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -71.111 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1018.671909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.671909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.620882 (E_RNA) where: Base-Base interactions energy: -727.641 where: short stacking energy: -288.373 Base-Backbone interact. energy: -0.789 local terms energy: -295.190799 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1329.556146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.556146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.706645 (E_RNA) where: Base-Base interactions energy: -933.194 where: short stacking energy: -386.881 Base-Backbone interact. energy: 1.288 local terms energy: -398.801199 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -73.940 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -118.654 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1251.488460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.488460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.662666 (E_RNA) where: Base-Base interactions energy: -894.405 where: short stacking energy: -381.331 Base-Backbone interact. energy: -1.187 local terms energy: -356.070599 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -103.972 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1218.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.504488 (E_RNA) where: Base-Base interactions energy: -861.727 where: short stacking energy: -360.188 Base-Backbone interact. energy: -0.761 local terms energy: -357.016488 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -105.439 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1217.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.616332 (E_RNA) where: Base-Base interactions energy: -857.373 where: short stacking energy: -348.750 Base-Backbone interact. energy: -0.112 local terms energy: -364.131045 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -71.593 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -108.423 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1199.162272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.162272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.066926 (E_RNA) where: Base-Base interactions energy: -857.628 where: short stacking energy: -352.069 Base-Backbone interact. energy: 1.616 local terms energy: -346.054564 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -109.452 Dist. restrs. and SS energy: 2.905 (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: 224 Temperature: 1.150000 Total energy: -1181.103583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.103583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.088488 (E_RNA) where: Base-Base interactions energy: -836.133 where: short stacking energy: -339.845 Base-Backbone interact. energy: -1.391 local terms energy: -344.564494 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -100.553 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1084.075109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.075109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.518910 (E_RNA) where: Base-Base interactions energy: -785.725 where: short stacking energy: -288.690 Base-Backbone interact. energy: 0.165 local terms energy: -302.894600 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -66.386 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1057.793333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.793333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.547998 (E_RNA) where: Base-Base interactions energy: -773.398 where: short stacking energy: -306.981 Base-Backbone interact. energy: -0.307 local terms energy: -289.842870 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1041.434768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.434768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.921749 (E_RNA) where: Base-Base interactions energy: -763.854 where: short stacking energy: -298.022 Base-Backbone interact. energy: -0.688 local terms energy: -280.380021 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1007.665481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.665481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.103982 (E_RNA) where: Base-Base interactions energy: -705.732 where: short stacking energy: -285.866 Base-Backbone interact. energy: 0.655 local terms energy: -308.026908 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1331.045116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.045116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.597199 (E_RNA) where: Base-Base interactions energy: -935.298 where: short stacking energy: -400.540 Base-Backbone interact. energy: -0.360 local terms energy: -395.938957 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -59.377 tors. eta vs tors. theta energy: -124.440 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1253.982884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.982884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.314570 (E_RNA) where: Base-Base interactions energy: -879.972 where: short stacking energy: -348.045 Base-Backbone interact. energy: -0.485 local terms energy: -374.857707 where: bonds (distance) C4'-P energy: -76.014 bonds (distance) P-C4' energy: -72.068 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -102.137 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: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1242.960410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.960410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.893547 (E_RNA) where: Base-Base interactions energy: -862.611 where: short stacking energy: -358.285 Base-Backbone interact. energy: -0.318 local terms energy: -380.965131 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -77.304 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -108.066 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1204.911642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.911642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.131147 (E_RNA) where: Base-Base interactions energy: -863.372 where: short stacking energy: -349.042 Base-Backbone interact. energy: -1.349 local terms energy: -341.410479 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -104.336 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1192.880130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.880130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.514771 (E_RNA) where: Base-Base interactions energy: -856.354 where: short stacking energy: -355.483 Base-Backbone interact. energy: -0.972 local terms energy: -339.188807 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -112.428 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1150.413851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.413851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.395732 (E_RNA) where: Base-Base interactions energy: -807.919 where: short stacking energy: -337.984 Base-Backbone interact. energy: -0.332 local terms energy: -343.145381 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -105.032 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1094.460976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.460976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.902531 (E_RNA) where: Base-Base interactions energy: -768.932 where: short stacking energy: -309.481 Base-Backbone interact. energy: -1.758 local terms energy: -329.002027 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -92.709 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1074.149204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.149204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.635177 (E_RNA) where: Base-Base interactions energy: -779.081 where: short stacking energy: -309.023 Base-Backbone interact. energy: 2.315 local terms energy: -301.869511 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -86.594 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1029.803362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.803362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.713947 (E_RNA) where: Base-Base interactions energy: -764.365 where: short stacking energy: -301.791 Base-Backbone interact. energy: 0.375 local terms energy: -268.724703 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -76.982 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1041.520366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.520366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.981777 (E_RNA) where: Base-Base interactions energy: -752.957 where: short stacking energy: -302.415 Base-Backbone interact. energy: 1.272 local terms energy: -292.297410 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -95.549 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1329.381274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.381274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.853208 (E_RNA) where: Base-Base interactions energy: -936.258 where: short stacking energy: -393.582 Base-Backbone interact. energy: -0.372 local terms energy: -393.222763 where: bonds (distance) C4'-P energy: -68.681 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -77.769 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -118.637 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1261.165083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.165083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.335663 (E_RNA) where: Base-Base interactions energy: -898.820 where: short stacking energy: -370.710 Base-Backbone interact. energy: -1.042 local terms energy: -363.473828 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -105.355 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1253.930022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.930022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.112520 (E_RNA) where: Base-Base interactions energy: -887.807 where: short stacking energy: -371.784 Base-Backbone interact. energy: -0.951 local terms energy: -368.353893 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -114.270 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1214.888018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.888018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.727058 (E_RNA) where: Base-Base interactions energy: -856.152 where: short stacking energy: -352.857 Base-Backbone interact. energy: 0.475 local terms energy: -360.050333 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -100.132 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1204.035165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.035165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.089846 (E_RNA) where: Base-Base interactions energy: -858.733 where: short stacking energy: -344.144 Base-Backbone interact. energy: -1.434 local terms energy: -347.922574 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -69.345 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -102.632 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1148.841138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.841138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.224745 (E_RNA) where: Base-Base interactions energy: -825.518 where: short stacking energy: -326.321 Base-Backbone interact. energy: 0.559 local terms energy: -325.265535 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -98.017 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1070.146174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.146174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.632018 (E_RNA) where: Base-Base interactions energy: -780.987 where: short stacking energy: -298.356 Base-Backbone interact. energy: 3.005 local terms energy: -295.649756 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1076.654687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.069107 (E_RNA) where: Base-Base interactions energy: -777.714 where: short stacking energy: -297.965 Base-Backbone interact. energy: -0.194 local terms energy: -303.865177 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -81.343 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1030.217074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.217074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.324167 (E_RNA) where: Base-Base interactions energy: -762.921 where: short stacking energy: -308.407 Base-Backbone interact. energy: 3.387 local terms energy: -276.790391 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1031.748786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.748786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.215300 (E_RNA) where: Base-Base interactions energy: -751.543 where: short stacking energy: -290.311 Base-Backbone interact. energy: -0.505 local terms energy: -281.167252 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1331.964812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.964812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.752283 (E_RNA) where: Base-Base interactions energy: -927.300 where: short stacking energy: -397.146 Base-Backbone interact. energy: -0.467 local terms energy: -404.984984 where: bonds (distance) C4'-P energy: -75.674 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -121.549 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1255.213581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.213581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.114703 (E_RNA) where: Base-Base interactions energy: -893.449 where: short stacking energy: -368.855 Base-Backbone interact. energy: 1.014 local terms energy: -366.679441 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -106.182 Dist. restrs. and SS energy: 3.901 (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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1223.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.644752 (E_RNA) where: Base-Base interactions energy: -860.608 where: short stacking energy: -352.338 Base-Backbone interact. energy: -0.860 local terms energy: -364.176504 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -71.189 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -102.208 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1231.009142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.009142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.844313 (E_RNA) where: Base-Base interactions energy: -871.828 where: short stacking energy: -349.503 Base-Backbone interact. energy: -0.708 local terms energy: -360.308113 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -109.105 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1201.608999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.608999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.460194 (E_RNA) where: Base-Base interactions energy: -863.440 where: short stacking energy: -361.756 Base-Backbone interact. energy: 1.548 local terms energy: -340.568093 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -108.954 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1155.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.804854 (E_RNA) where: Base-Base interactions energy: -846.263 where: short stacking energy: -340.616 Base-Backbone interact. energy: -1.170 local terms energy: -308.371891 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -93.055 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1090.188177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.188177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.601560 (E_RNA) where: Base-Base interactions energy: -789.644 where: short stacking energy: -307.353 Base-Backbone interact. energy: -1.232 local terms energy: -304.725741 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -87.945 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1071.771807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.771807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.485460 (E_RNA) where: Base-Base interactions energy: -772.371 where: short stacking energy: -309.777 Base-Backbone interact. energy: -2.428 local terms energy: -300.685884 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -77.887 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1048.686759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.686759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.463757 (E_RNA) where: Base-Base interactions energy: -756.194 where: short stacking energy: -289.471 Base-Backbone interact. energy: 1.904 local terms energy: -304.173243 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -81.482 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1001.224600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.224600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.850971 (E_RNA) where: Base-Base interactions energy: -732.242 where: short stacking energy: -283.681 Base-Backbone interact. energy: 1.039 local terms energy: -274.647556 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 4.626 (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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1314.348365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.348365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.773465 (E_RNA) where: Base-Base interactions energy: -912.606 where: short stacking energy: -394.832 Base-Backbone interact. energy: -1.679 local terms energy: -400.488919 where: bonds (distance) C4'-P energy: -73.531 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -123.707 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1264.751425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.751425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.581739 (E_RNA) where: Base-Base interactions energy: -892.033 where: short stacking energy: -366.448 Base-Backbone interact. energy: -0.587 local terms energy: -374.962423 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -108.851 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1219.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.278333 (E_RNA) where: Base-Base interactions energy: -883.083 where: short stacking energy: -369.450 Base-Backbone interact. energy: 0.771 local terms energy: -341.966393 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -72.824 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -103.477 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1227.521417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.521417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.316877 (E_RNA) where: Base-Base interactions energy: -867.390 where: short stacking energy: -370.037 Base-Backbone interact. energy: -1.181 local terms energy: -361.745575 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -78.907 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -108.716 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1202.304599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.304599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.114296 (E_RNA) where: Base-Base interactions energy: -856.905 where: short stacking energy: -349.129 Base-Backbone interact. energy: -0.474 local terms energy: -348.735466 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -106.552 Dist. restrs. and SS energy: 3.810 (S_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: 228 Temperature: 1.150000 Total energy: -1140.525399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.525399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.463318 (E_RNA) where: Base-Base interactions energy: -811.432 where: short stacking energy: -331.699 Base-Backbone interact. energy: -0.267 local terms energy: -329.764614 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -103.305 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1076.479416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.479416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.898457 (E_RNA) where: Base-Base interactions energy: -800.938 where: short stacking energy: -307.329 Base-Backbone interact. energy: 1.068 local terms energy: -279.028807 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -64.168 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -77.257 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1050.939208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.939208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.845781 (E_RNA) where: Base-Base interactions energy: -776.594 where: short stacking energy: -299.777 Base-Backbone interact. energy: 0.127 local terms energy: -287.378866 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1016.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.774350 (E_RNA) where: Base-Base interactions energy: -740.916 where: short stacking energy: -283.597 Base-Backbone interact. energy: 9.814 local terms energy: -292.672206 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -74.474 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1012.851063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.851063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.963642 (E_RNA) where: Base-Base interactions energy: -746.717 where: short stacking energy: -289.212 Base-Backbone interact. energy: -0.726 local terms energy: -269.016486 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1303.634219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.403040 (E_RNA) where: Base-Base interactions energy: -910.544 where: short stacking energy: -398.034 Base-Backbone interact. energy: -0.274 local terms energy: -393.585055 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -57.531 tors. eta vs tors. theta energy: -116.987 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1261.908270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.908270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.576117 (E_RNA) where: Base-Base interactions energy: -878.262 where: short stacking energy: -374.476 Base-Backbone interact. energy: -0.189 local terms energy: -386.124518 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -72.952 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -117.332 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1243.077408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.077408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.231368 (E_RNA) where: Base-Base interactions energy: -880.380 where: short stacking energy: -359.874 Base-Backbone interact. energy: -1.766 local terms energy: -363.085503 where: bonds (distance) C4'-P energy: -73.025 bonds (distance) P-C4' energy: -68.794 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -101.460 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1224.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.173867 (E_RNA) where: Base-Base interactions energy: -871.810 where: short stacking energy: -357.566 Base-Backbone interact. energy: -1.644 local terms energy: -353.719863 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -101.734 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1198.195255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.195255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.943187 (E_RNA) where: Base-Base interactions energy: -849.116 where: short stacking energy: -341.050 Base-Backbone interact. energy: -0.245 local terms energy: -349.581761 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -108.234 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1167.015775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.015775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.729874 (E_RNA) where: Base-Base interactions energy: -819.978 where: short stacking energy: -337.240 Base-Backbone interact. energy: 2.229 local terms energy: -349.980858 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -72.346 flat angles C4'-P-C4' energy: -71.769 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -107.016 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1071.806341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.806341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.857471 (E_RNA) where: Base-Base interactions energy: -777.500 where: short stacking energy: -297.959 Base-Backbone interact. energy: 0.623 local terms energy: -301.980379 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 7.051 (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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1047.114631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.114631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.078442 (E_RNA) where: Base-Base interactions energy: -750.021 where: short stacking energy: -291.221 Base-Backbone interact. energy: -1.308 local terms energy: -303.749842 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1070.615402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.615402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.100482 (E_RNA) where: Base-Base interactions energy: -780.683 where: short stacking energy: -292.574 Base-Backbone interact. energy: -1.842 local terms energy: -289.575241 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -82.220 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1025.841899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.841899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.517652 (E_RNA) where: Base-Base interactions energy: -739.834 where: short stacking energy: -298.492 Base-Backbone interact. energy: 0.123 local terms energy: -288.233276 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -80.421 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1291.659385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.659385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.815737 (E_RNA) where: Base-Base interactions energy: -920.756 where: short stacking energy: -381.600 Base-Backbone interact. energy: -0.543 local terms energy: -373.516999 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -112.882 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1284.473086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.473086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.999063 (E_RNA) where: Base-Base interactions energy: -899.213 where: short stacking energy: -384.109 Base-Backbone interact. energy: -0.564 local terms energy: -385.221829 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -61.214 tors. eta vs tors. theta energy: -118.837 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1253.474698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.474698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.579140 (E_RNA) where: Base-Base interactions energy: -879.243 where: short stacking energy: -364.892 Base-Backbone interact. energy: -0.791 local terms energy: -376.545424 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -68.338 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -119.919 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1242.658404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.658404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.514072 (E_RNA) where: Base-Base interactions energy: -903.851 where: short stacking energy: -361.229 Base-Backbone interact. energy: -2.382 local terms energy: -340.281604 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -106.745 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1187.690502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.690502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.492875 (E_RNA) where: Base-Base interactions energy: -844.756 where: short stacking energy: -355.465 Base-Backbone interact. energy: -1.472 local terms energy: -342.265323 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -104.687 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1150.038859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.038859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.926286 (E_RNA) where: Base-Base interactions energy: -819.406 where: short stacking energy: -329.447 Base-Backbone interact. energy: -0.028 local terms energy: -331.492633 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -95.552 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1104.753829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.753829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.182830 (E_RNA) where: Base-Base interactions energy: -807.869 where: short stacking energy: -319.482 Base-Backbone interact. energy: -2.316 local terms energy: -299.998718 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1046.005365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.005365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.647555 (E_RNA) where: Base-Base interactions energy: -751.419 where: short stacking energy: -301.405 Base-Backbone interact. energy: 0.355 local terms energy: -301.583358 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -86.452 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1036.815729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.815729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.851377 (E_RNA) where: Base-Base interactions energy: -764.462 where: short stacking energy: -307.169 Base-Backbone interact. energy: 0.279 local terms energy: -276.668132 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -78.180 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1023.320525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.320525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.986000 (E_RNA) where: Base-Base interactions energy: -738.991 where: short stacking energy: -285.482 Base-Backbone interact. energy: -2.285 local terms energy: -288.710031 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -84.074 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1283.889012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.889012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.935407 (E_RNA) where: Base-Base interactions energy: -904.362 where: short stacking energy: -384.693 Base-Backbone interact. energy: -0.653 local terms energy: -380.091910 where: bonds (distance) C4'-P energy: -66.351 bonds (distance) P-C4' energy: -70.245 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -109.489 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1266.791447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.791447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.913782 (E_RNA) where: Base-Base interactions energy: -891.045 where: short stacking energy: -381.292 Base-Backbone interact. energy: -0.771 local terms energy: -376.320764 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1253.791018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.791018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.010413 (E_RNA) where: Base-Base interactions energy: -897.082 where: short stacking energy: -382.322 Base-Backbone interact. energy: -0.726 local terms energy: -360.202642 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -110.969 Dist. restrs. and SS energy: 4.219 (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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1239.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.280066 (E_RNA) where: Base-Base interactions energy: -891.353 where: short stacking energy: -377.185 Base-Backbone interact. energy: -0.141 local terms energy: -349.786544 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -78.819 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -113.698 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1197.702817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.702817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.209025 (E_RNA) where: Base-Base interactions energy: -856.486 where: short stacking energy: -365.463 Base-Backbone interact. energy: -1.108 local terms energy: -341.614497 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -72.422 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -112.506 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1162.203656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.203656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.023349 (E_RNA) where: Base-Base interactions energy: -823.433 where: short stacking energy: -334.659 Base-Backbone interact. energy: -0.514 local terms energy: -342.076094 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -99.371 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1078.190230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.190230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.371338 (E_RNA) where: Base-Base interactions energy: -801.699 where: short stacking energy: -315.936 Base-Backbone interact. energy: -1.428 local terms energy: -283.061469 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1014.547583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.547583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.970632 (E_RNA) where: Base-Base interactions energy: -735.366 where: short stacking energy: -281.650 Base-Backbone interact. energy: -1.225 local terms energy: -288.379696 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: 10.423 (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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1033.409927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.409927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.862014 (E_RNA) where: Base-Base interactions energy: -753.126 where: short stacking energy: -295.812 Base-Backbone interact. energy: -1.559 local terms energy: -286.177048 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 7.452 (S_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: -1024.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.689559 (E_RNA) where: Base-Base interactions energy: -749.327 where: short stacking energy: -297.905 Base-Backbone interact. energy: 1.236 local terms energy: -283.598349 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -83.034 Dist. restrs. and SS energy: 7.621 (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: 232 Temperature: 0.900000 Total energy: -1317.272844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.272844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.421966 (E_RNA) where: Base-Base interactions energy: -921.129 where: short stacking energy: -404.728 Base-Backbone interact. energy: -0.676 local terms energy: -396.616871 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -60.019 tors. eta vs tors. theta energy: -122.085 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1263.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.674802 (E_RNA) where: Base-Base interactions energy: -890.352 where: short stacking energy: -371.081 Base-Backbone interact. energy: -1.045 local terms energy: -375.277217 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -109.965 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1232.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.003758 (E_RNA) where: Base-Base interactions energy: -857.883 where: short stacking energy: -358.867 Base-Backbone interact. energy: 0.025 local terms energy: -376.146007 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -66.530 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -108.752 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1225.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.773596 (E_RNA) where: Base-Base interactions energy: -871.923 where: short stacking energy: -351.175 Base-Backbone interact. energy: 0.066 local terms energy: -354.916496 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -102.626 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1171.548597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.548597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.398690 (E_RNA) where: Base-Base interactions energy: -825.367 where: short stacking energy: -349.439 Base-Backbone interact. energy: 0.335 local terms energy: -350.367295 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -79.602 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -100.246 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1171.058454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.058454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.067065 (E_RNA) where: Base-Base interactions energy: -815.984 where: short stacking energy: -343.020 Base-Backbone interact. energy: -0.895 local terms energy: -355.188585 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -96.399 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1061.369224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.369224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.860155 (E_RNA) where: Base-Base interactions energy: -774.749 where: short stacking energy: -307.448 Base-Backbone interact. energy: -1.058 local terms energy: -294.053007 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -91.900 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1054.353222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.353222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.061638 (E_RNA) where: Base-Base interactions energy: -771.987 where: short stacking energy: -283.620 Base-Backbone interact. energy: 0.116 local terms energy: -287.190468 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: 4.708 (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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1021.414881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.414881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.464697 (E_RNA) where: Base-Base interactions energy: -764.277 where: short stacking energy: -307.421 Base-Backbone interact. energy: -1.467 local terms energy: -264.721450 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -82.896 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1024.400813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.400813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.795346 (E_RNA) where: Base-Base interactions energy: -755.878 where: short stacking energy: -292.586 Base-Backbone interact. energy: -2.410 local terms energy: -267.507243 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -79.410 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1333.373082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.373082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.144871 (E_RNA) where: Base-Base interactions energy: -928.118 where: short stacking energy: -391.480 Base-Backbone interact. energy: -0.414 local terms energy: -405.612313 where: bonds (distance) C4'-P energy: -75.381 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -62.978 tors. eta vs tors. theta energy: -114.812 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1262.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.465358 (E_RNA) where: Base-Base interactions energy: -915.705 where: short stacking energy: -364.008 Base-Backbone interact. energy: -0.574 local terms energy: -349.186484 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -107.996 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1273.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.250197 (E_RNA) where: Base-Base interactions energy: -886.861 where: short stacking energy: -382.558 Base-Backbone interact. energy: 0.333 local terms energy: -387.721767 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -61.404 tors. eta vs tors. theta energy: -121.876 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1231.753944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.753944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.667807 (E_RNA) where: Base-Base interactions energy: -878.685 where: short stacking energy: -357.272 Base-Backbone interact. energy: -0.897 local terms energy: -355.085888 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -114.521 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1171.680697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.680697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.113761 (E_RNA) where: Base-Base interactions energy: -846.870 where: short stacking energy: -338.218 Base-Backbone interact. energy: 0.065 local terms energy: -329.308593 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -73.889 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -92.182 Dist. restrs. and SS energy: 4.433 (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: 233 Temperature: 1.150000 Total energy: -1197.892037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.892037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.486147 (E_RNA) where: Base-Base interactions energy: -864.852 where: short stacking energy: -338.047 Base-Backbone interact. energy: -0.638 local terms energy: -335.996445 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -99.634 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1077.832566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.832566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.866156 (E_RNA) where: Base-Base interactions energy: -770.237 where: short stacking energy: -297.492 Base-Backbone interact. energy: 1.766 local terms energy: -315.395564 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 6.034 (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: 233 Temperature: 1.250000 Total energy: -1030.269247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.269247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.886302 (E_RNA) where: Base-Base interactions energy: -744.257 where: short stacking energy: -278.638 Base-Backbone interact. energy: -1.452 local terms energy: -288.177869 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -75.532 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1054.990073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.990073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.811762 (E_RNA) where: Base-Base interactions energy: -755.370 where: short stacking energy: -305.635 Base-Backbone interact. energy: 2.226 local terms energy: -306.667868 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -85.551 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -994.731169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.731169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.723725 (E_RNA) where: Base-Base interactions energy: -711.883 where: short stacking energy: -281.685 Base-Backbone interact. energy: 4.841 local terms energy: -292.681409 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -80.298 Dist. restrs. and SS energy: 4.993 (S_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: 234 Temperature: 0.900000 Total energy: -1299.185368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.185368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.492101 (E_RNA) where: Base-Base interactions energy: -924.126 where: short stacking energy: -384.021 Base-Backbone interact. energy: -0.850 local terms energy: -374.516705 where: bonds (distance) C4'-P energy: -66.330 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -113.711 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1264.837978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.202092 (E_RNA) where: Base-Base interactions energy: -901.454 where: short stacking energy: -360.259 Base-Backbone interact. energy: -0.554 local terms energy: -365.194750 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -67.202 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -107.494 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: 234 Temperature: 1.000000 Total energy: -1255.576191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.576191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.135502 (E_RNA) where: Base-Base interactions energy: -886.664 where: short stacking energy: -379.233 Base-Backbone interact. energy: 2.380 local terms energy: -371.851024 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -113.883 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1208.779745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.779745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.655675 (E_RNA) where: Base-Base interactions energy: -858.790 where: short stacking energy: -348.019 Base-Backbone interact. energy: 1.650 local terms energy: -354.515982 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -64.712 tors. eta vs tors. theta energy: -109.212 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: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1212.630717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.009404 (E_RNA) where: Base-Base interactions energy: -872.109 where: short stacking energy: -355.568 Base-Backbone interact. energy: -1.656 local terms energy: -342.244265 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -104.831 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1144.087542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.087542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.105696 (E_RNA) where: Base-Base interactions energy: -816.696 where: short stacking energy: -323.935 Base-Backbone interact. energy: -0.445 local terms energy: -330.964104 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1092.818497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.818497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.038395 (E_RNA) where: Base-Base interactions energy: -777.843 where: short stacking energy: -291.525 Base-Backbone interact. energy: 1.229 local terms energy: -318.424933 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1051.497303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.497303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.232242 (E_RNA) where: Base-Base interactions energy: -762.934 where: short stacking energy: -296.321 Base-Backbone interact. energy: -0.407 local terms energy: -294.891538 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -79.748 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1036.286517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.286517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.021031 (E_RNA) where: Base-Base interactions energy: -749.276 where: short stacking energy: -310.831 Base-Backbone interact. energy: 1.561 local terms energy: -294.305932 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -79.860 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -997.471215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.471215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.218591 (E_RNA) where: Base-Base interactions energy: -712.394 where: short stacking energy: -281.800 Base-Backbone interact. energy: -1.474 local terms energy: -288.350682 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1302.958933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.958933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.543135 (E_RNA) where: Base-Base interactions energy: -921.108 where: short stacking energy: -382.364 Base-Backbone interact. energy: -1.123 local terms energy: -381.312665 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -62.069 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1272.633467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.633467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.418591 (E_RNA) where: Base-Base interactions energy: -884.345 where: short stacking energy: -370.328 Base-Backbone interact. energy: -0.650 local terms energy: -388.423488 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -73.475 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -53.325 tors. eta vs tors. theta energy: -115.541 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1258.003609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.003609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.820969 (E_RNA) where: Base-Base interactions energy: -887.525 where: short stacking energy: -349.487 Base-Backbone interact. energy: -1.592 local terms energy: -371.704246 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1225.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.290111 (E_RNA) where: Base-Base interactions energy: -867.506 where: short stacking energy: -366.813 Base-Backbone interact. energy: 1.198 local terms energy: -364.982976 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -112.776 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1207.706255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.706255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.072244 (E_RNA) where: Base-Base interactions energy: -839.105 where: short stacking energy: -334.090 Base-Backbone interact. energy: -2.163 local terms energy: -366.804171 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -54.324 tors. eta vs tors. theta energy: -105.618 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1122.606290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.606290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.278701 (E_RNA) where: Base-Base interactions energy: -811.336 where: short stacking energy: -317.735 Base-Backbone interact. energy: -1.628 local terms energy: -314.314754 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -75.236 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -89.320 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1131.259049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.259049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.057082 (E_RNA) where: Base-Base interactions energy: -809.859 where: short stacking energy: -323.621 Base-Backbone interact. energy: -1.423 local terms energy: -324.775098 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -93.028 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1032.966669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.966669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.320165 (E_RNA) where: Base-Base interactions energy: -769.381 where: short stacking energy: -307.565 Base-Backbone interact. energy: -2.088 local terms energy: -269.850856 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1058.310716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.310716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.183857 (E_RNA) where: Base-Base interactions energy: -767.767 where: short stacking energy: -288.333 Base-Backbone interact. energy: 0.089 local terms energy: -295.506243 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 4.873 (S_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: 235 Temperature: 1.350000 Total energy: -1010.556476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.556476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.488842 (E_RNA) where: Base-Base interactions energy: -732.845 where: short stacking energy: -285.780 Base-Backbone interact. energy: 1.390 local terms energy: -286.033349 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: 6.932 (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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1307.955502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.955502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.489011 (E_RNA) where: Base-Base interactions energy: -915.646 where: short stacking energy: -392.963 Base-Backbone interact. energy: -0.435 local terms energy: -392.408195 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -75.456 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -58.560 tors. eta vs tors. theta energy: -119.547 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1292.379795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.379795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.293033 (E_RNA) where: Base-Base interactions energy: -904.091 where: short stacking energy: -398.126 Base-Backbone interact. energy: -0.441 local terms energy: -388.760346 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -74.882 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -118.675 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1220.802924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.802924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.383673 (E_RNA) where: Base-Base interactions energy: -872.043 where: short stacking energy: -352.785 Base-Backbone interact. energy: -0.678 local terms energy: -351.662329 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -102.148 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1205.459876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.459876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.209843 (E_RNA) where: Base-Base interactions energy: -858.864 where: short stacking energy: -352.080 Base-Backbone interact. energy: -0.076 local terms energy: -347.269839 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -105.496 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1137.227270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.227270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.960868 (E_RNA) where: Base-Base interactions energy: -805.910 where: short stacking energy: -317.362 Base-Backbone interact. energy: 0.462 local terms energy: -333.512996 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -99.445 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1172.420486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.420486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.981525 (E_RNA) where: Base-Base interactions energy: -840.647 where: short stacking energy: -341.729 Base-Backbone interact. energy: -0.278 local terms energy: -334.056849 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -97.685 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1137.395907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.395907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.034593 (E_RNA) where: Base-Base interactions energy: -838.797 where: short stacking energy: -332.783 Base-Backbone interact. energy: -1.222 local terms energy: -300.015431 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -101.361 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1053.310637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.310637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.904231 (E_RNA) where: Base-Base interactions energy: -741.589 where: short stacking energy: -280.851 Base-Backbone interact. energy: -0.807 local terms energy: -312.508417 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -80.194 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1042.854645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.854645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.003565 (E_RNA) where: Base-Base interactions energy: -756.739 where: short stacking energy: -297.597 Base-Backbone interact. energy: -0.685 local terms energy: -292.579739 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -993.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.668644 (E_RNA) where: Base-Base interactions energy: -731.581 where: short stacking energy: -292.011 Base-Backbone interact. energy: -1.784 local terms energy: -268.303696 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -69.186 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1314.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.073895 (E_RNA) where: Base-Base interactions energy: -923.691 where: short stacking energy: -385.117 Base-Backbone interact. energy: -1.015 local terms energy: -390.740869 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -114.758 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1281.366418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.145482 (E_RNA) where: Base-Base interactions energy: -911.354 where: short stacking energy: -394.948 Base-Backbone interact. energy: -1.062 local terms energy: -369.729430 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -119.419 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1231.169304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.169304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.842577 (E_RNA) where: Base-Base interactions energy: -887.073 where: short stacking energy: -362.412 Base-Backbone interact. energy: -0.661 local terms energy: -347.108973 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -104.908 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1205.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.701002 (E_RNA) where: Base-Base interactions energy: -845.414 where: short stacking energy: -357.061 Base-Backbone interact. energy: -0.243 local terms energy: -361.044389 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -106.197 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1141.691129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.691129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.153294 (E_RNA) where: Base-Base interactions energy: -801.983 where: short stacking energy: -341.786 Base-Backbone interact. energy: 0.159 local terms energy: -343.328886 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1160.959159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.959159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.314820 (E_RNA) where: Base-Base interactions energy: -837.415 where: short stacking energy: -340.471 Base-Backbone interact. energy: -0.373 local terms energy: -326.526783 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -103.403 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1125.500108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.500108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.952973 (E_RNA) where: Base-Base interactions energy: -808.706 where: short stacking energy: -319.882 Base-Backbone interact. energy: -2.279 local terms energy: -317.967854 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -92.197 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1064.823116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.823116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.826930 (E_RNA) where: Base-Base interactions energy: -771.856 where: short stacking energy: -299.882 Base-Backbone interact. energy: -0.336 local terms energy: -293.635395 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -89.590 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1047.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.211527 (E_RNA) where: Base-Base interactions energy: -767.232 where: short stacking energy: -314.860 Base-Backbone interact. energy: 0.291 local terms energy: -288.270125 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -85.239 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -982.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.341355 (E_RNA) where: Base-Base interactions energy: -708.437 where: short stacking energy: -267.233 Base-Backbone interact. energy: -0.676 local terms energy: -277.228255 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1307.115068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.115068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.581057 (E_RNA) where: Base-Base interactions energy: -914.725 where: short stacking energy: -395.702 Base-Backbone interact. energy: -1.672 local terms energy: -391.183872 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -79.123 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -117.160 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1282.559728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.559728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.875268 (E_RNA) where: Base-Base interactions energy: -917.634 where: short stacking energy: -396.304 Base-Backbone interact. energy: -0.723 local terms energy: -365.449164 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -109.782 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1235.169772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.169772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.394452 (E_RNA) where: Base-Base interactions energy: -879.293 where: short stacking energy: -356.295 Base-Backbone interact. energy: -1.660 local terms energy: -357.441245 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -101.244 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1195.494440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.494440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.856801 (E_RNA) where: Base-Base interactions energy: -846.276 where: short stacking energy: -352.552 Base-Backbone interact. energy: -0.397 local terms energy: -350.457492 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -74.163 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -98.725 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1212.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.319034 (E_RNA) where: Base-Base interactions energy: -881.175 where: short stacking energy: -356.916 Base-Backbone interact. energy: -1.163 local terms energy: -333.981119 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -108.011 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1125.274203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.274203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.534652 (E_RNA) where: Base-Base interactions energy: -826.233 where: short stacking energy: -335.730 Base-Backbone interact. energy: 1.811 local terms energy: -307.113338 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -48.350 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1103.461448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.461448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.786479 (E_RNA) where: Base-Base interactions energy: -787.356 where: short stacking energy: -316.780 Base-Backbone interact. energy: -1.746 local terms energy: -317.684445 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -93.443 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1105.794315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.794315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.279961 (E_RNA) where: Base-Base interactions energy: -799.304 where: short stacking energy: -319.748 Base-Backbone interact. energy: -1.965 local terms energy: -306.011770 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -99.467 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1029.073181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.793576 (E_RNA) where: Base-Base interactions energy: -738.622 where: short stacking energy: -284.072 Base-Backbone interact. energy: -0.856 local terms energy: -298.315797 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -82.962 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: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -995.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.708008 (E_RNA) where: Base-Base interactions energy: -730.802 where: short stacking energy: -284.172 Base-Backbone interact. energy: 1.825 local terms energy: -269.731821 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1296.729691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.729691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.102308 (E_RNA) where: Base-Base interactions energy: -904.620 where: short stacking energy: -376.816 Base-Backbone interact. energy: -0.465 local terms energy: -392.016807 where: bonds (distance) C4'-P energy: -72.372 bonds (distance) P-C4' energy: -66.530 flat angles C4'-P-C4' energy: -75.235 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -119.340 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1243.573445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.573445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.810665 (E_RNA) where: Base-Base interactions energy: -876.908 where: short stacking energy: -366.041 Base-Backbone interact. energy: -0.798 local terms energy: -368.104462 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -108.119 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1267.198893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.198893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.021558 (E_RNA) where: Base-Base interactions energy: -897.222 where: short stacking energy: -380.019 Base-Backbone interact. energy: -0.804 local terms energy: -370.761122 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -77.869 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -113.999 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1217.085262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.085262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.392914 (E_RNA) where: Base-Base interactions energy: -868.750 where: short stacking energy: -363.927 Base-Backbone interact. energy: -0.967 local terms energy: -348.676728 where: bonds (distance) C4'-P energy: -71.726 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -71.083 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1206.627813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.627813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.540538 (E_RNA) where: Base-Base interactions energy: -867.347 where: short stacking energy: -357.208 Base-Backbone interact. energy: -0.765 local terms energy: -339.428739 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -112.568 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1142.769393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.769393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.763275 (E_RNA) where: Base-Base interactions energy: -825.387 where: short stacking energy: -325.598 Base-Backbone interact. energy: -0.044 local terms energy: -318.332282 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -87.743 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1091.688040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.688040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.734192 (E_RNA) where: Base-Base interactions energy: -791.322 where: short stacking energy: -318.467 Base-Backbone interact. energy: 1.902 local terms energy: -303.314546 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1113.846238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.846238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.239631 (E_RNA) where: Base-Base interactions energy: -792.074 where: short stacking energy: -325.816 Base-Backbone interact. energy: -0.577 local terms energy: -322.588258 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -92.200 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1033.490151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.490151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.763921 (E_RNA) where: Base-Base interactions energy: -747.422 where: short stacking energy: -294.097 Base-Backbone interact. energy: -1.194 local terms energy: -291.147478 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -82.644 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -965.986136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.986136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.792313 (E_RNA) where: Base-Base interactions energy: -702.511 where: short stacking energy: -271.403 Base-Backbone interact. energy: 2.062 local terms energy: -268.343491 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -72.233 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1316.723112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.723112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.549588 (E_RNA) where: Base-Base interactions energy: -915.633 where: short stacking energy: -376.807 Base-Backbone interact. energy: -1.261 local terms energy: -400.655082 where: bonds (distance) C4'-P energy: -72.981 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -62.795 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1263.411214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.411214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.720922 (E_RNA) where: Base-Base interactions energy: -899.390 where: short stacking energy: -375.461 Base-Backbone interact. energy: -1.552 local terms energy: -363.778208 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -108.378 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1239.193963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.193963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.578994 (E_RNA) where: Base-Base interactions energy: -885.628 where: short stacking energy: -369.336 Base-Backbone interact. energy: 0.047 local terms energy: -355.997968 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -108.761 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1221.408843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.408843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.313295 (E_RNA) where: Base-Base interactions energy: -856.520 where: short stacking energy: -354.599 Base-Backbone interact. energy: -0.129 local terms energy: -365.663927 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -106.505 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1184.760133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.760133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.461923 (E_RNA) where: Base-Base interactions energy: -843.250 where: short stacking energy: -342.524 Base-Backbone interact. energy: -0.852 local terms energy: -341.359853 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -104.177 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1115.743950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.743950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.435890 (E_RNA) where: Base-Base interactions energy: -799.405 where: short stacking energy: -316.918 Base-Backbone interact. energy: -0.867 local terms energy: -320.164232 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -83.457 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1132.485452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.485452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.289891 (E_RNA) where: Base-Base interactions energy: -818.156 where: short stacking energy: -325.655 Base-Backbone interact. energy: 0.293 local terms energy: -320.426433 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -94.706 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1080.239728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.239728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.102934 (E_RNA) where: Base-Base interactions energy: -786.684 where: short stacking energy: -317.610 Base-Backbone interact. energy: 3.562 local terms energy: -306.980809 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: 9.863 (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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -979.501706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.501706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.430071 (E_RNA) where: Base-Base interactions energy: -721.815 where: short stacking energy: -271.604 Base-Backbone interact. energy: 0.165 local terms energy: -262.780101 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1020.169485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.169485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.393501 (E_RNA) where: Base-Base interactions energy: -746.438 where: short stacking energy: -287.130 Base-Backbone interact. energy: -0.460 local terms energy: -280.496019 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: 7.224 (S_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: 241 Temperature: 0.900000 Total energy: -1314.720659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.720659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.121454 (E_RNA) where: Base-Base interactions energy: -921.914 where: short stacking energy: -397.955 Base-Backbone interact. energy: -0.398 local terms energy: -392.809617 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -61.746 tors. eta vs tors. theta energy: -116.332 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1260.776769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.776769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.756186 (E_RNA) where: Base-Base interactions energy: -887.788 where: short stacking energy: -356.023 Base-Backbone interact. energy: -0.551 local terms energy: -374.417596 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -102.024 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1246.411094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.411094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.545650 (E_RNA) where: Base-Base interactions energy: -875.185 where: short stacking energy: -354.755 Base-Backbone interact. energy: -1.136 local terms energy: -372.224665 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -58.156 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1226.437785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.437785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.484360 (E_RNA) where: Base-Base interactions energy: -868.503 where: short stacking energy: -373.393 Base-Backbone interact. energy: -0.897 local terms energy: -358.085303 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -110.009 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1215.109467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.109467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.473532 (E_RNA) where: Base-Base interactions energy: -858.414 where: short stacking energy: -355.584 Base-Backbone interact. energy: 0.910 local terms energy: -357.969172 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -113.097 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1146.118302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.118302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.158907 (E_RNA) where: Base-Base interactions energy: -822.903 where: short stacking energy: -341.358 Base-Backbone interact. energy: -0.741 local terms energy: -325.515427 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -93.769 Dist. restrs. and SS energy: 3.041 (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: 241 Temperature: 1.200000 Total energy: -1082.401024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.401024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.679455 (E_RNA) where: Base-Base interactions energy: -766.621 where: short stacking energy: -308.680 Base-Backbone interact. energy: 0.568 local terms energy: -321.626120 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -88.111 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1082.145059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.145059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.910146 (E_RNA) where: Base-Base interactions energy: -781.301 where: short stacking energy: -320.528 Base-Backbone interact. energy: -2.242 local terms energy: -305.367795 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -81.434 Dist. restrs. and SS energy: 6.765 (S_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: -1023.430217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.430217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.667276 (E_RNA) where: Base-Base interactions energy: -745.747 where: short stacking energy: -279.314 Base-Backbone interact. energy: -1.132 local terms energy: -283.926039 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1025.174552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.174552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.214480 (E_RNA) where: Base-Base interactions energy: -755.868 where: short stacking energy: -279.809 Base-Backbone interact. energy: 0.040 local terms energy: -275.387335 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1295.532511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.532511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.153650 (E_RNA) where: Base-Base interactions energy: -919.455 where: short stacking energy: -393.613 Base-Backbone interact. energy: -0.189 local terms energy: -376.509378 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -55.444 tors. eta vs tors. theta energy: -119.063 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1255.013398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.013398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.954040 (E_RNA) where: Base-Base interactions energy: -898.892 where: short stacking energy: -372.652 Base-Backbone interact. energy: 0.316 local terms energy: -360.377726 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -107.985 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1278.028850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.028850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.638480 (E_RNA) where: Base-Base interactions energy: -913.357 where: short stacking energy: -378.718 Base-Backbone interact. energy: -0.415 local terms energy: -364.867029 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -111.592 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1226.115495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.115495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.539928 (E_RNA) where: Base-Base interactions energy: -873.190 where: short stacking energy: -333.833 Base-Backbone interact. energy: -1.329 local terms energy: -352.020678 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -103.520 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1202.265629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.265629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.160313 (E_RNA) where: Base-Base interactions energy: -846.733 where: short stacking energy: -352.358 Base-Backbone interact. energy: 0.238 local terms energy: -356.665601 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -59.137 tors. eta vs tors. theta energy: -102.278 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1141.393905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.393905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.566684 (E_RNA) where: Base-Base interactions energy: -818.203 where: short stacking energy: -321.460 Base-Backbone interact. energy: -0.361 local terms energy: -326.002329 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -75.020 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -89.961 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1091.760338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.760338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.873987 (E_RNA) where: Base-Base interactions energy: -799.010 where: short stacking energy: -316.655 Base-Backbone interact. energy: 2.099 local terms energy: -295.963004 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -81.767 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1078.779908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.779908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.740366 (E_RNA) where: Base-Base interactions energy: -781.610 where: short stacking energy: -319.614 Base-Backbone interact. energy: -0.237 local terms energy: -297.893199 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -85.386 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1031.287453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.287453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.131705 (E_RNA) where: Base-Base interactions energy: -746.872 where: short stacking energy: -290.042 Base-Backbone interact. energy: -1.271 local terms energy: -289.173275 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1020.996306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.996306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.856363 (E_RNA) where: Base-Base interactions energy: -734.581 where: short stacking energy: -293.000 Base-Backbone interact. energy: -3.460 local terms energy: -285.814913 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -80.333 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1297.356537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.356537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.432037 (E_RNA) where: Base-Base interactions energy: -905.408 where: short stacking energy: -381.156 Base-Backbone interact. energy: -1.064 local terms energy: -391.960015 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -62.189 tors. eta vs tors. theta energy: -110.191 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1293.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.345316 (E_RNA) where: Base-Base interactions energy: -914.874 where: short stacking energy: -369.128 Base-Backbone interact. energy: -0.820 local terms energy: -378.651130 where: bonds (distance) C4'-P energy: -66.112 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -105.581 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1225.843025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.843025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.778787 (E_RNA) where: Base-Base interactions energy: -866.435 where: short stacking energy: -356.218 Base-Backbone interact. energy: -1.821 local terms energy: -360.523000 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -81.189 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -108.669 Dist. restrs. and SS energy: 2.936 (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: 243 Temperature: 1.050000 Total energy: -1241.784400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.784400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.534786 (E_RNA) where: Base-Base interactions energy: -889.266 where: short stacking energy: -365.594 Base-Backbone interact. energy: 2.791 local terms energy: -357.169539 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -110.952 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1214.167726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.995765 (E_RNA) where: Base-Base interactions energy: -858.418 where: short stacking energy: -348.410 Base-Backbone interact. energy: -1.103 local terms energy: -357.474552 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -100.989 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1137.300660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.300660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.295056 (E_RNA) where: Base-Base interactions energy: -828.860 where: short stacking energy: -321.110 Base-Backbone interact. energy: 1.021 local terms energy: -313.455585 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -51.144 tors. eta vs tors. theta energy: -87.655 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1144.346075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.346075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.299126 (E_RNA) where: Base-Base interactions energy: -831.310 where: short stacking energy: -339.579 Base-Backbone interact. energy: -1.132 local terms energy: -315.539741 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1068.742236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.742236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.591710 (E_RNA) where: Base-Base interactions energy: -773.873 where: short stacking energy: -309.399 Base-Backbone interact. energy: 2.949 local terms energy: -303.042747 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -69.383 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -86.008 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1049.365331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.365331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.622408 (E_RNA) where: Base-Base interactions energy: -753.748 where: short stacking energy: -308.423 Base-Backbone interact. energy: 1.207 local terms energy: -301.082212 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: 4.257 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1054.726293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.628175 (E_RNA) where: Base-Base interactions energy: -753.855 where: short stacking energy: -302.377 Base-Backbone interact. energy: -0.586 local terms energy: -304.186865 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -94.083 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1311.315394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.315394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.751344 (E_RNA) where: Base-Base interactions energy: -927.870 where: short stacking energy: -389.673 Base-Backbone interact. energy: -0.515 local terms energy: -383.366687 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -116.781 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1310.111568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.111568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.786581 (E_RNA) where: Base-Base interactions energy: -926.420 where: short stacking energy: -397.002 Base-Backbone interact. energy: 0.606 local terms energy: -384.972509 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -116.188 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1229.369278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.369278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.101533 (E_RNA) where: Base-Base interactions energy: -868.251 where: short stacking energy: -345.888 Base-Backbone interact. energy: 0.494 local terms energy: -364.344227 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -72.944 flat angles C4'-P-C4' energy: -77.601 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1227.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.421044 (E_RNA) where: Base-Base interactions energy: -879.870 where: short stacking energy: -362.152 Base-Backbone interact. energy: -0.063 local terms energy: -348.487906 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -106.608 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1199.283306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.283306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.753483 (E_RNA) where: Base-Base interactions energy: -842.841 where: short stacking energy: -341.120 Base-Backbone interact. energy: 0.187 local terms energy: -360.099358 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -66.644 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -104.530 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1107.914715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.914715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.773685 (E_RNA) where: Base-Base interactions energy: -798.473 where: short stacking energy: -306.830 Base-Backbone interact. energy: -1.010 local terms energy: -312.290771 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: 3.859 (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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1140.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.784512 (E_RNA) where: Base-Base interactions energy: -816.295 where: short stacking energy: -312.716 Base-Backbone interact. energy: -1.219 local terms energy: -327.271223 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1056.543549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.543549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.972233 (E_RNA) where: Base-Base interactions energy: -778.548 where: short stacking energy: -294.776 Base-Backbone interact. energy: -1.194 local terms energy: -281.229742 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -68.004 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -74.984 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1024.226675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.226675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.627749 (E_RNA) where: Base-Base interactions energy: -760.569 where: short stacking energy: -316.785 Base-Backbone interact. energy: -2.252 local terms energy: -266.807330 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -88.849 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -998.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.967020 (E_RNA) where: Base-Base interactions energy: -712.230 where: short stacking energy: -287.665 Base-Backbone interact. energy: 0.883 local terms energy: -295.620124 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1328.802806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.802806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.125438 (E_RNA) where: Base-Base interactions energy: -932.678 where: short stacking energy: -387.739 Base-Backbone interact. energy: -0.637 local terms energy: -395.810160 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -70.911 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -118.097 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1274.368283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.368283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.201624 (E_RNA) where: Base-Base interactions energy: -894.534 where: short stacking energy: -385.832 Base-Backbone interact. energy: -1.007 local terms energy: -379.661158 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -116.859 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1240.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.044237 (E_RNA) where: Base-Base interactions energy: -882.040 where: short stacking energy: -364.132 Base-Backbone interact. energy: -0.443 local terms energy: -360.561845 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -108.549 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1221.722130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.722130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.025710 (E_RNA) where: Base-Base interactions energy: -886.078 where: short stacking energy: -353.062 Base-Backbone interact. energy: 0.660 local terms energy: -339.607866 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -81.808 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -100.894 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1217.509192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.509192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.914722 (E_RNA) where: Base-Base interactions energy: -861.858 where: short stacking energy: -369.292 Base-Backbone interact. energy: -0.672 local terms energy: -356.384537 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -106.516 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1181.186352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.186352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.509588 (E_RNA) where: Base-Base interactions energy: -860.011 where: short stacking energy: -347.404 Base-Backbone interact. energy: -0.574 local terms energy: -322.924383 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -100.817 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1105.173254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.173254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.542341 (E_RNA) where: Base-Base interactions energy: -803.319 where: short stacking energy: -312.764 Base-Backbone interact. energy: 0.424 local terms energy: -312.647873 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -89.383 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1083.427755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.427755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.534338 (E_RNA) where: Base-Base interactions energy: -775.540 where: short stacking energy: -311.327 Base-Backbone interact. energy: -1.269 local terms energy: -309.725438 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -70.347 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1008.517873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.517873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.119364 (E_RNA) where: Base-Base interactions energy: -714.856 where: short stacking energy: -289.005 Base-Backbone interact. energy: -0.253 local terms energy: -297.010489 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -78.180 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -988.059426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.059426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.573479 (E_RNA) where: Base-Base interactions energy: -704.969 where: short stacking energy: -277.786 Base-Backbone interact. energy: -1.590 local terms energy: -294.013852 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -87.595 Dist. restrs. and SS energy: 12.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1329.790722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.790722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.322892 (E_RNA) where: Base-Base interactions energy: -936.070 where: short stacking energy: -390.188 Base-Backbone interact. energy: -0.542 local terms energy: -394.711108 where: bonds (distance) C4'-P energy: -70.101 bonds (distance) P-C4' energy: -74.938 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1302.728661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.728661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.155339 (E_RNA) where: Base-Base interactions energy: -914.039 where: short stacking energy: -398.919 Base-Backbone interact. energy: -0.113 local terms energy: -389.003424 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -121.043 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1222.263137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.263137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.811905 (E_RNA) where: Base-Base interactions energy: -874.723 where: short stacking energy: -369.114 Base-Backbone interact. energy: -2.091 local terms energy: -349.997205 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -76.252 flat angles P-C4'-P energy: -57.245 tors. eta vs tors. theta energy: -114.473 Dist. restrs. and SS energy: 4.549 (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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1200.236846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.236846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.748496 (E_RNA) where: Base-Base interactions energy: -863.466 where: short stacking energy: -344.444 Base-Backbone interact. energy: -0.406 local terms energy: -339.876286 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -106.230 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1183.573780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.573780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.271943 (E_RNA) where: Base-Base interactions energy: -845.864 where: short stacking energy: -343.533 Base-Backbone interact. energy: -2.199 local terms energy: -338.208796 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -100.700 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1170.947936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.947936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.895529 (E_RNA) where: Base-Base interactions energy: -843.334 where: short stacking energy: -345.186 Base-Backbone interact. energy: -0.174 local terms energy: -328.387978 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -100.324 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1148.011909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.011909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.190882 (E_RNA) where: Base-Base interactions energy: -810.764 where: short stacking energy: -335.463 Base-Backbone interact. energy: 1.427 local terms energy: -341.854323 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -96.923 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1058.977814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.977814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.412669 (E_RNA) where: Base-Base interactions energy: -761.936 where: short stacking energy: -307.968 Base-Backbone interact. energy: -1.196 local terms energy: -299.281056 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -80.449 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1030.176598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.676683 (E_RNA) where: Base-Base interactions energy: -732.366 where: short stacking energy: -277.948 Base-Backbone interact. energy: -1.708 local terms energy: -300.602869 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1017.612313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.612313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.628987 (E_RNA) where: Base-Base interactions energy: -749.234 where: short stacking energy: -288.301 Base-Backbone interact. energy: 1.948 local terms energy: -278.342672 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1327.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.307072 (E_RNA) where: Base-Base interactions energy: -921.511 where: short stacking energy: -390.802 Base-Backbone interact. energy: -0.786 local terms energy: -406.009415 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -73.872 flat angles C4'-P-C4' energy: -83.085 flat angles P-C4'-P energy: -59.303 tors. eta vs tors. theta energy: -120.288 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1268.570612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.570612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.997069 (E_RNA) where: Base-Base interactions energy: -893.168 where: short stacking energy: -388.641 Base-Backbone interact. energy: -0.211 local terms energy: -375.617834 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -116.751 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1239.122909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.122909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.667866 (E_RNA) where: Base-Base interactions energy: -882.704 where: short stacking energy: -375.939 Base-Backbone interact. energy: -0.474 local terms energy: -356.489705 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -114.304 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1244.219986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.219986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.612482 (E_RNA) where: Base-Base interactions energy: -900.949 where: short stacking energy: -383.425 Base-Backbone interact. energy: -1.096 local terms energy: -342.567485 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -114.831 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1203.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.133516 (E_RNA) where: Base-Base interactions energy: -854.121 where: short stacking energy: -344.450 Base-Backbone interact. energy: -0.703 local terms energy: -352.310017 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -67.495 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -102.895 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1116.056473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.056473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.004835 (E_RNA) where: Base-Base interactions energy: -823.467 where: short stacking energy: -332.854 Base-Backbone interact. energy: 2.447 local terms energy: -297.984474 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -87.897 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1154.523129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.523129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.509341 (E_RNA) where: Base-Base interactions energy: -819.719 where: short stacking energy: -342.233 Base-Backbone interact. energy: -0.726 local terms energy: -337.064573 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -101.671 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1079.245272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.245272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.060443 (E_RNA) where: Base-Base interactions energy: -786.939 where: short stacking energy: -302.222 Base-Backbone interact. energy: 0.228 local terms energy: -295.348489 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1002.642440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.642440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.286118 (E_RNA) where: Base-Base interactions energy: -733.315 where: short stacking energy: -289.993 Base-Backbone interact. energy: 1.784 local terms energy: -276.754729 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -71.927 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1001.357908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.357908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.053121 (E_RNA) where: Base-Base interactions energy: -721.840 where: short stacking energy: -279.994 Base-Backbone interact. energy: -1.125 local terms energy: -283.087889 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -81.425 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1328.298141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.298141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.160248 (E_RNA) where: Base-Base interactions energy: -951.280 where: short stacking energy: -402.772 Base-Backbone interact. energy: -1.391 local terms energy: -378.489629 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -118.909 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1282.963083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.963083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.960919 (E_RNA) where: Base-Base interactions energy: -892.583 where: short stacking energy: -393.006 Base-Backbone interact. energy: -1.657 local terms energy: -389.721174 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -59.704 tors. eta vs tors. theta energy: -109.759 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1257.034820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.034820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.721192 (E_RNA) where: Base-Base interactions energy: -880.907 where: short stacking energy: -375.829 Base-Backbone interact. energy: -2.336 local terms energy: -374.477898 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -114.956 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1247.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.226505 (E_RNA) where: Base-Base interactions energy: -901.609 where: short stacking energy: -378.126 Base-Backbone interact. energy: -0.295 local terms energy: -348.907341 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -106.449 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1191.112126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.112126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.068460 (E_RNA) where: Base-Base interactions energy: -840.032 where: short stacking energy: -335.631 Base-Backbone interact. energy: -0.550 local terms energy: -355.169832 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -77.281 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -101.493 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1109.956435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.956435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.505416 (E_RNA) where: Base-Base interactions energy: -792.143 where: short stacking energy: -300.564 Base-Backbone interact. energy: -2.685 local terms energy: -319.677180 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -76.457 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -87.185 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1109.362197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.362197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.793155 (E_RNA) where: Base-Base interactions energy: -781.313 where: short stacking energy: -314.431 Base-Backbone interact. energy: -0.649 local terms energy: -330.831227 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -72.701 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -99.184 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1131.489529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.489529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.268134 (E_RNA) where: Base-Base interactions energy: -819.388 where: short stacking energy: -338.374 Base-Backbone interact. energy: -0.043 local terms energy: -314.838060 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -98.616 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1042.018657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.018657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.060032 (E_RNA) where: Base-Base interactions energy: -741.570 where: short stacking energy: -303.725 Base-Backbone interact. energy: 0.727 local terms energy: -304.217106 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -85.022 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1012.738468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.738468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.718136 (E_RNA) where: Base-Base interactions energy: -750.476 where: short stacking energy: -299.658 Base-Backbone interact. energy: 1.986 local terms energy: -268.228168 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -80.881 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1323.377832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.377832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.238721 (E_RNA) where: Base-Base interactions energy: -944.939 where: short stacking energy: -392.794 Base-Backbone interact. energy: 0.643 local terms energy: -381.942964 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -78.608 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -113.311 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1273.828266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.828266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.074143 (E_RNA) where: Base-Base interactions energy: -889.532 where: short stacking energy: -365.709 Base-Backbone interact. energy: -0.880 local terms energy: -384.662238 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -110.394 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1252.033883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.033883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.459629 (E_RNA) where: Base-Base interactions energy: -881.115 where: short stacking energy: -366.584 Base-Backbone interact. energy: -1.067 local terms energy: -370.278100 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -114.433 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1213.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.832889 (E_RNA) where: Base-Base interactions energy: -865.990 where: short stacking energy: -342.506 Base-Backbone interact. energy: -1.799 local terms energy: -350.043872 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -100.490 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1204.291631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.291631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.401024 (E_RNA) where: Base-Base interactions energy: -841.664 where: short stacking energy: -349.858 Base-Backbone interact. energy: -1.300 local terms energy: -362.437681 where: bonds (distance) C4'-P energy: -64.897 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -76.040 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -100.248 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1123.994732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.994732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.774156 (E_RNA) where: Base-Base interactions energy: -802.279 where: short stacking energy: -322.245 Base-Backbone interact. energy: -1.310 local terms energy: -325.185685 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -91.897 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1074.991278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.991278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.305362 (E_RNA) where: Base-Base interactions energy: -766.911 where: short stacking energy: -311.013 Base-Backbone interact. energy: -3.238 local terms energy: -310.155520 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 5.314 (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: 249 Temperature: 1.250000 Total energy: -1119.109584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.109584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.806516 (E_RNA) where: Base-Base interactions energy: -803.241 where: short stacking energy: -315.529 Base-Backbone interact. energy: 1.228 local terms energy: -319.793055 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -89.374 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1040.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.894056 (E_RNA) where: Base-Base interactions energy: -761.691 where: short stacking energy: -290.406 Base-Backbone interact. energy: 1.729 local terms energy: -285.932390 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1008.848744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.848744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.930853 (E_RNA) where: Base-Base interactions energy: -731.882 where: short stacking energy: -283.430 Base-Backbone interact. energy: 1.030 local terms energy: -281.078657 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -74.956 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1334.252210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.252210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.960955 (E_RNA) where: Base-Base interactions energy: -938.298 where: short stacking energy: -397.827 Base-Backbone interact. energy: -0.867 local terms energy: -397.795749 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -57.492 tors. eta vs tors. theta energy: -119.269 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1262.895628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.241680 (E_RNA) where: Base-Base interactions energy: -896.813 where: short stacking energy: -366.498 Base-Backbone interact. energy: -0.288 local terms energy: -366.140639 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -112.138 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1239.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.992231 (E_RNA) where: Base-Base interactions energy: -883.570 where: short stacking energy: -364.646 Base-Backbone interact. energy: -0.573 local terms energy: -357.901138 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -109.699 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1216.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.441569 (E_RNA) where: Base-Base interactions energy: -846.589 where: short stacking energy: -349.974 Base-Backbone interact. energy: -0.636 local terms energy: -372.778949 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -114.801 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1206.801362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.801362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.575919 (E_RNA) where: Base-Base interactions energy: -863.110 where: short stacking energy: -342.907 Base-Backbone interact. energy: 0.677 local terms energy: -348.143320 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -108.920 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1121.169934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.169934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.807986 (E_RNA) where: Base-Base interactions energy: -806.718 where: short stacking energy: -325.007 Base-Backbone interact. energy: -3.053 local terms energy: -319.036834 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -93.285 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1088.797378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.797378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.915975 (E_RNA) where: Base-Base interactions energy: -788.340 where: short stacking energy: -314.223 Base-Backbone interact. energy: 0.004 local terms energy: -302.580149 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -87.143 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1117.470450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.470450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.386087 (E_RNA) where: Base-Base interactions energy: -797.919 where: short stacking energy: -309.478 Base-Backbone interact. energy: -0.232 local terms energy: -320.234830 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -71.998 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -96.551 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1005.935381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.935381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.704383 (E_RNA) where: Base-Base interactions energy: -749.912 where: short stacking energy: -295.727 Base-Backbone interact. energy: -0.993 local terms energy: -257.798650 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1037.669033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.669033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.956562 (E_RNA) where: Base-Base interactions energy: -742.163 where: short stacking energy: -302.873 Base-Backbone interact. energy: 1.859 local terms energy: -303.653266 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1323.271910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.271910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.778677 (E_RNA) where: Base-Base interactions energy: -934.838 where: short stacking energy: -390.245 Base-Backbone interact. energy: -0.815 local terms energy: -388.126529 where: bonds (distance) C4'-P energy: -75.019 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -82.804 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -115.818 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1263.135945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.135945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.706939 (E_RNA) where: Base-Base interactions energy: -894.709 where: short stacking energy: -382.344 Base-Backbone interact. energy: -1.028 local terms energy: -367.970594 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -107.497 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1245.829418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.829418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.729673 (E_RNA) where: Base-Base interactions energy: -885.472 where: short stacking energy: -354.375 Base-Backbone interact. energy: -0.725 local terms energy: -363.532962 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -77.347 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -114.396 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1215.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.939408 (E_RNA) where: Base-Base interactions energy: -853.112 where: short stacking energy: -363.107 Base-Backbone interact. energy: -0.857 local terms energy: -361.969915 where: bonds (distance) C4'-P energy: -67.605 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -111.001 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1198.697879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.697879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.550881 (E_RNA) where: Base-Base interactions energy: -851.827 where: short stacking energy: -347.764 Base-Backbone interact. energy: -1.394 local terms energy: -346.329669 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -106.135 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1125.840024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.840024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.621810 (E_RNA) where: Base-Base interactions energy: -776.978 where: short stacking energy: -297.353 Base-Backbone interact. energy: -0.020 local terms energy: -350.623712 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -67.774 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -92.455 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1103.758409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.758409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.720757 (E_RNA) where: Base-Base interactions energy: -798.606 where: short stacking energy: -311.480 Base-Backbone interact. energy: 2.826 local terms energy: -314.940810 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -88.010 Dist. restrs. and SS energy: 6.962 (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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1102.976701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.976701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.847513 (E_RNA) where: Base-Base interactions energy: -794.902 where: short stacking energy: -329.415 Base-Backbone interact. energy: 0.246 local terms energy: -309.191154 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1036.255613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.255613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.694167 (E_RNA) where: Base-Base interactions energy: -735.026 where: short stacking energy: -289.313 Base-Backbone interact. energy: 0.505 local terms energy: -303.173360 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -80.591 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -982.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.918879 (E_RNA) where: Base-Base interactions energy: -708.305 where: short stacking energy: -270.808 Base-Backbone interact. energy: -0.051 local terms energy: -278.563619 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1314.526170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.526170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.749893 (E_RNA) where: Base-Base interactions energy: -923.257 where: short stacking energy: -385.993 Base-Backbone interact. energy: -0.687 local terms energy: -392.805743 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -83.489 flat angles P-C4'-P energy: -59.960 tors. eta vs tors. theta energy: -111.719 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1273.902569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.902569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.512108 (E_RNA) where: Base-Base interactions energy: -897.998 where: short stacking energy: -385.850 Base-Backbone interact. energy: -0.281 local terms energy: -376.233291 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -115.882 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1225.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.508237 (E_RNA) where: Base-Base interactions energy: -864.491 where: short stacking energy: -359.289 Base-Backbone interact. energy: -0.640 local terms energy: -362.377382 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -79.349 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -101.806 Dist. restrs. and SS energy: 1.880 (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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1197.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.428636 (E_RNA) where: Base-Base interactions energy: -851.101 where: short stacking energy: -350.390 Base-Backbone interact. energy: 0.814 local terms energy: -348.141266 where: bonds (distance) C4'-P energy: -59.976 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -78.419 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -101.648 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1201.769645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.769645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.620290 (E_RNA) where: Base-Base interactions energy: -849.999 where: short stacking energy: -342.102 Base-Backbone interact. energy: -1.174 local terms energy: -351.446779 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -72.039 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -102.621 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1132.688320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.688320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.995447 (E_RNA) where: Base-Base interactions energy: -814.681 where: short stacking energy: -326.067 Base-Backbone interact. energy: 3.312 local terms energy: -322.626775 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -90.753 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1151.488367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.488367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.864681 (E_RNA) where: Base-Base interactions energy: -827.706 where: short stacking energy: -343.522 Base-Backbone interact. energy: -1.500 local terms energy: -323.658634 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -103.273 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1080.480931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.480931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.918574 (E_RNA) where: Base-Base interactions energy: -757.210 where: short stacking energy: -303.653 Base-Backbone interact. energy: -1.947 local terms energy: -325.761611 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -88.944 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1036.867078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.867078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.566743 (E_RNA) where: Base-Base interactions energy: -773.441 where: short stacking energy: -299.590 Base-Backbone interact. energy: 4.204 local terms energy: -273.329284 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1034.792336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.792336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.777983 (E_RNA) where: Base-Base interactions energy: -747.164 where: short stacking energy: -290.436 Base-Backbone interact. energy: 0.699 local terms energy: -294.312833 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1326.702615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.702615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.630387 (E_RNA) where: Base-Base interactions energy: -922.932 where: short stacking energy: -400.298 Base-Backbone interact. energy: 1.193 local terms energy: -405.891215 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -79.241 flat angles C4'-P-C4' energy: -76.405 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -121.923 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1279.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.492028 (E_RNA) where: Base-Base interactions energy: -906.978 where: short stacking energy: -386.476 Base-Backbone interact. energy: 1.413 local terms energy: -374.926959 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -113.717 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1275.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.037181 (E_RNA) where: Base-Base interactions energy: -903.881 where: short stacking energy: -374.805 Base-Backbone interact. energy: -0.324 local terms energy: -373.832695 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -73.898 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -107.592 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1228.531280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.531280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.235747 (E_RNA) where: Base-Base interactions energy: -861.953 where: short stacking energy: -364.308 Base-Backbone interact. energy: 0.857 local terms energy: -368.139912 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -110.477 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1170.741847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.741847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.768978 (E_RNA) where: Base-Base interactions energy: -836.513 where: short stacking energy: -340.294 Base-Backbone interact. energy: -0.772 local terms energy: -336.483892 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -95.089 Dist. restrs. and SS energy: 3.027 (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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1136.574262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.574262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.083198 (E_RNA) where: Base-Base interactions energy: -797.494 where: short stacking energy: -304.203 Base-Backbone interact. energy: 0.890 local terms energy: -340.479105 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1137.355069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.355069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.245623 (E_RNA) where: Base-Base interactions energy: -809.277 where: short stacking energy: -314.747 Base-Backbone interact. energy: -1.939 local terms energy: -329.029063 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -93.910 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1036.945041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.945041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.483778 (E_RNA) where: Base-Base interactions energy: -757.049 where: short stacking energy: -291.704 Base-Backbone interact. energy: -1.521 local terms energy: -283.914400 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -85.659 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1025.921421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.921421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.464019 (E_RNA) where: Base-Base interactions energy: -735.195 where: short stacking energy: -290.477 Base-Backbone interact. energy: 4.841 local terms energy: -298.110665 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -77.532 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1016.970875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.970875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.239477 (E_RNA) where: Base-Base interactions energy: -735.625 where: short stacking energy: -292.307 Base-Backbone interact. energy: -0.084 local terms energy: -286.530710 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 5.269 (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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1307.062042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.062042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.131465 (E_RNA) where: Base-Base interactions energy: -911.226 where: short stacking energy: -392.848 Base-Backbone interact. energy: -0.032 local terms energy: -396.873880 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -122.832 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1280.525200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.525200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.648568 (E_RNA) where: Base-Base interactions energy: -900.994 where: short stacking energy: -389.561 Base-Backbone interact. energy: 0.220 local terms energy: -380.874154 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -59.937 tors. eta vs tors. theta energy: -116.643 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1240.921870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.921870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.413660 (E_RNA) where: Base-Base interactions energy: -884.953 where: short stacking energy: -366.441 Base-Backbone interact. energy: 0.440 local terms energy: -358.901083 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -107.247 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: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1205.459899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.459899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.417749 (E_RNA) where: Base-Base interactions energy: -841.696 where: short stacking energy: -362.092 Base-Backbone interact. energy: -1.586 local terms energy: -363.135420 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -107.771 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1180.790539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.790539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.624690 (E_RNA) where: Base-Base interactions energy: -851.221 where: short stacking energy: -343.886 Base-Backbone interact. energy: -1.216 local terms energy: -331.187264 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -99.063 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1115.892633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.892633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.327452 (E_RNA) where: Base-Base interactions energy: -794.359 where: short stacking energy: -320.439 Base-Backbone interact. energy: -1.483 local terms energy: -322.485449 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1152.518740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.518740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.493184 (E_RNA) where: Base-Base interactions energy: -832.662 where: short stacking energy: -330.473 Base-Backbone interact. energy: 0.388 local terms energy: -323.219903 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -100.672 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1064.357895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.357895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.189504 (E_RNA) where: Base-Base interactions energy: -764.092 where: short stacking energy: -297.475 Base-Backbone interact. energy: -2.967 local terms energy: -301.130081 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -89.786 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1010.016998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.016998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.238724 (E_RNA) where: Base-Base interactions energy: -738.851 where: short stacking energy: -302.011 Base-Backbone interact. energy: 1.707 local terms energy: -281.094378 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -965.378801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.378801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.026981 (E_RNA) where: Base-Base interactions energy: -702.639 where: short stacking energy: -258.289 Base-Backbone interact. energy: 3.134 local terms energy: -271.521883 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: 5.648 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1282.291711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.291711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.914364 (E_RNA) where: Base-Base interactions energy: -912.615 where: short stacking energy: -382.428 Base-Backbone interact. energy: -0.016 local terms energy: -370.283269 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -82.333 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -112.553 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1274.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.820080 (E_RNA) where: Base-Base interactions energy: -895.266 where: short stacking energy: -374.088 Base-Backbone interact. energy: -0.751 local terms energy: -379.802800 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -79.101 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1255.088620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.088620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.711315 (E_RNA) where: Base-Base interactions energy: -884.286 where: short stacking energy: -376.319 Base-Backbone interact. energy: -0.869 local terms energy: -370.556334 where: bonds (distance) C4'-P energy: -65.821 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -116.000 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1213.001474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.001474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.305882 (E_RNA) where: Base-Base interactions energy: -854.484 where: short stacking energy: -354.734 Base-Backbone interact. energy: 0.483 local terms energy: -361.304842 where: bonds (distance) C4'-P energy: -66.736 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -102.744 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1192.819175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.819175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.264582 (E_RNA) where: Base-Base interactions energy: -851.057 where: short stacking energy: -340.291 Base-Backbone interact. energy: 3.281 local terms energy: -347.488938 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1173.120335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.120335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.525642 (E_RNA) where: Base-Base interactions energy: -830.267 where: short stacking energy: -335.510 Base-Backbone interact. energy: 1.458 local terms energy: -347.716553 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -107.336 Dist. restrs. and SS energy: 3.405 (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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1089.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.229756 (E_RNA) where: Base-Base interactions energy: -778.853 where: short stacking energy: -310.668 Base-Backbone interact. energy: -1.026 local terms energy: -313.350881 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -83.397 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1079.401286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.401286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.204601 (E_RNA) where: Base-Base interactions energy: -750.936 where: short stacking energy: -309.922 Base-Backbone interact. energy: -3.120 local terms energy: -332.149234 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -90.136 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1028.421228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.421228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.500816 (E_RNA) where: Base-Base interactions energy: -732.441 where: short stacking energy: -276.848 Base-Backbone interact. energy: -1.744 local terms energy: -299.315417 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1003.228240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.228240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.099076 (E_RNA) where: Base-Base interactions energy: -728.324 where: short stacking energy: -276.713 Base-Backbone interact. energy: 5.431 local terms energy: -288.206321 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -78.096 Dist. restrs. and SS energy: 7.871 (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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1309.107582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.107582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.467784 (E_RNA) where: Base-Base interactions energy: -927.835 where: short stacking energy: -403.470 Base-Backbone interact. energy: -0.380 local terms energy: -381.253298 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -123.099 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1270.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.411749 (E_RNA) where: Base-Base interactions energy: -874.952 where: short stacking energy: -363.887 Base-Backbone interact. energy: -0.047 local terms energy: -400.412510 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -80.715 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -113.998 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1232.862003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.862003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.394878 (E_RNA) where: Base-Base interactions energy: -880.851 where: short stacking energy: -355.057 Base-Backbone interact. energy: -2.659 local terms energy: -349.884765 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -76.716 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -104.061 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1228.826063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.826063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.488389 (E_RNA) where: Base-Base interactions energy: -866.502 where: short stacking energy: -354.945 Base-Backbone interact. energy: 0.047 local terms energy: -363.033568 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -108.495 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1206.933042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.933042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.174324 (E_RNA) where: Base-Base interactions energy: -864.678 where: short stacking energy: -346.502 Base-Backbone interact. energy: -0.698 local terms energy: -343.797973 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -112.821 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1179.092191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.092191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.046788 (E_RNA) where: Base-Base interactions energy: -832.935 where: short stacking energy: -337.667 Base-Backbone interact. energy: -0.211 local terms energy: -346.901256 where: bonds (distance) C4'-P energy: -66.223 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -103.217 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1087.543338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.543338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.507646 (E_RNA) where: Base-Base interactions energy: -782.025 where: short stacking energy: -301.747 Base-Backbone interact. energy: -1.903 local terms energy: -307.579938 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1082.188810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.188810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.317954 (E_RNA) where: Base-Base interactions energy: -765.320 where: short stacking energy: -316.128 Base-Backbone interact. energy: 3.424 local terms energy: -328.422224 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -73.543 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -94.889 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1020.981198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.981198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.069182 (E_RNA) where: Base-Base interactions energy: -748.090 where: short stacking energy: -285.404 Base-Backbone interact. energy: -1.731 local terms energy: -281.247791 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -997.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.712324 (E_RNA) where: Base-Base interactions energy: -718.405 where: short stacking energy: -268.083 Base-Backbone interact. energy: -0.391 local terms energy: -282.916198 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -78.199 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1288.118313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.118313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.720307 (E_RNA) where: Base-Base interactions energy: -910.842 where: short stacking energy: -392.534 Base-Backbone interact. energy: 0.562 local terms energy: -378.440491 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -114.078 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: 257 Temperature: 0.950000 Total energy: -1267.705768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.705768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.498376 (E_RNA) where: Base-Base interactions energy: -891.772 where: short stacking energy: -379.142 Base-Backbone interact. energy: -0.836 local terms energy: -375.890114 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -109.124 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: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1250.025881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.025881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.691526 (E_RNA) where: Base-Base interactions energy: -884.781 where: short stacking energy: -367.436 Base-Backbone interact. energy: -0.510 local terms energy: -365.400035 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -61.215 tors. eta vs tors. theta energy: -105.968 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: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1246.591724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.591724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.148427 (E_RNA) where: Base-Base interactions energy: -872.170 where: short stacking energy: -354.639 Base-Backbone interact. energy: -0.519 local terms energy: -374.459221 where: bonds (distance) C4'-P energy: -65.640 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -110.245 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1212.247806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.247806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.203286 (E_RNA) where: Base-Base interactions energy: -867.543 where: short stacking energy: -350.758 Base-Backbone interact. energy: -0.254 local terms energy: -347.406230 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -108.274 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1163.723541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.723541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.202770 (E_RNA) where: Base-Base interactions energy: -822.889 where: short stacking energy: -334.255 Base-Backbone interact. energy: -0.721 local terms energy: -343.592406 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -108.536 Dist. restrs. and SS energy: 3.479 (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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1083.803576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.754954 (E_RNA) where: Base-Base interactions energy: -781.779 where: short stacking energy: -317.468 Base-Backbone interact. energy: 2.900 local terms energy: -306.875405 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1098.170828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.170828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.166307 (E_RNA) where: Base-Base interactions energy: -788.026 where: short stacking energy: -314.982 Base-Backbone interact. energy: -0.095 local terms energy: -312.044927 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -90.555 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1005.706224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.706224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.048676 (E_RNA) where: Base-Base interactions energy: -720.584 where: short stacking energy: -280.917 Base-Backbone interact. energy: 2.991 local terms energy: -296.455381 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: 8.342 (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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1022.591316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.591316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.975526 (E_RNA) where: Base-Base interactions energy: -732.716 where: short stacking energy: -278.929 Base-Backbone interact. energy: 0.530 local terms energy: -293.789797 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1299.771836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.771836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.649299 (E_RNA) where: Base-Base interactions energy: -902.648 where: short stacking energy: -392.510 Base-Backbone interact. energy: -0.963 local terms energy: -397.038676 where: bonds (distance) C4'-P energy: -74.153 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1249.137297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.137297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.641001 (E_RNA) where: Base-Base interactions energy: -881.379 where: short stacking energy: -371.117 Base-Backbone interact. energy: -0.864 local terms energy: -367.397746 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -109.172 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1242.429881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.429881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.188084 (E_RNA) where: Base-Base interactions energy: -880.026 where: short stacking energy: -368.987 Base-Backbone interact. energy: 0.106 local terms energy: -363.268451 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -110.157 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1212.056940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.056940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.979079 (E_RNA) where: Base-Base interactions energy: -848.415 where: short stacking energy: -372.069 Base-Backbone interact. energy: -0.872 local terms energy: -364.691802 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -108.666 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1203.059269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.059269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.223458 (E_RNA) where: Base-Base interactions energy: -848.345 where: short stacking energy: -361.278 Base-Backbone interact. energy: -2.029 local terms energy: -353.849166 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -67.317 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -112.584 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1164.746246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.746246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.307707 (E_RNA) where: Base-Base interactions energy: -825.238 where: short stacking energy: -340.067 Base-Backbone interact. energy: -0.101 local terms energy: -342.968242 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -102.930 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1091.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.935041 (E_RNA) where: Base-Base interactions energy: -789.786 where: short stacking energy: -322.925 Base-Backbone interact. energy: -1.954 local terms energy: -301.194430 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -93.515 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1060.925335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.925335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.656255 (E_RNA) where: Base-Base interactions energy: -761.145 where: short stacking energy: -301.801 Base-Backbone interact. energy: 1.102 local terms energy: -305.612653 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1030.058783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.058783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.881457 (E_RNA) where: Base-Base interactions energy: -750.949 where: short stacking energy: -291.089 Base-Backbone interact. energy: 0.600 local terms energy: -286.532758 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -957.384832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.384832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.464292 (E_RNA) where: Base-Base interactions energy: -691.126 where: short stacking energy: -262.425 Base-Backbone interact. energy: 1.009 local terms energy: -275.346840 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -74.705 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1295.980961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.980961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.290499 (E_RNA) where: Base-Base interactions energy: -918.495 where: short stacking energy: -379.284 Base-Backbone interact. energy: -0.160 local terms energy: -380.635301 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -71.378 flat angles C4'-P-C4' energy: -81.595 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -111.027 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1269.359503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.359503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.886831 (E_RNA) where: Base-Base interactions energy: -899.563 where: short stacking energy: -383.459 Base-Backbone interact. energy: -0.443 local terms energy: -369.881425 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -112.260 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1244.848045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.848045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.121245 (E_RNA) where: Base-Base interactions energy: -886.052 where: short stacking energy: -373.527 Base-Backbone interact. energy: 2.978 local terms energy: -363.047069 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -102.778 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1228.556570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.556570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.923406 (E_RNA) where: Base-Base interactions energy: -871.387 where: short stacking energy: -368.397 Base-Backbone interact. energy: -0.155 local terms energy: -357.381302 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -111.000 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1213.316887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.316887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.223469 (E_RNA) where: Base-Base interactions energy: -847.851 where: short stacking energy: -360.045 Base-Backbone interact. energy: 0.641 local terms energy: -367.012810 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -81.185 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -109.349 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1179.536137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.536137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.889415 (E_RNA) where: Base-Base interactions energy: -853.689 where: short stacking energy: -352.265 Base-Backbone interact. energy: 0.779 local terms energy: -329.979573 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -103.468 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1090.747957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.747957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.854833 (E_RNA) where: Base-Base interactions energy: -793.306 where: short stacking energy: -314.273 Base-Backbone interact. energy: 0.635 local terms energy: -300.183182 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1069.456178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.456178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.229120 (E_RNA) where: Base-Base interactions energy: -785.945 where: short stacking energy: -305.120 Base-Backbone interact. energy: -0.197 local terms energy: -286.086527 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -76.211 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1068.491721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.491721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.212522 (E_RNA) where: Base-Base interactions energy: -767.355 where: short stacking energy: -311.788 Base-Backbone interact. energy: -3.152 local terms energy: -303.705205 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -90.734 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -976.469394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.469394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.339526 (E_RNA) where: Base-Base interactions energy: -720.849 where: short stacking energy: -275.130 Base-Backbone interact. energy: -2.703 local terms energy: -256.787608 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1284.060219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.060219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.384414 (E_RNA) where: Base-Base interactions energy: -908.845 where: short stacking energy: -385.636 Base-Backbone interact. energy: 0.566 local terms energy: -376.105538 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -57.237 tors. eta vs tors. theta energy: -111.812 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1268.907094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.907094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.220032 (E_RNA) where: Base-Base interactions energy: -898.699 where: short stacking energy: -375.527 Base-Backbone interact. energy: -0.719 local terms energy: -372.801744 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -78.831 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -113.359 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1246.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.474502 (E_RNA) where: Base-Base interactions energy: -873.234 where: short stacking energy: -373.482 Base-Backbone interact. energy: -1.208 local terms energy: -373.033285 where: bonds (distance) C4'-P energy: -69.235 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -109.441 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: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1230.249300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.249300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.010987 (E_RNA) where: Base-Base interactions energy: -874.216 where: short stacking energy: -363.832 Base-Backbone interact. energy: -0.038 local terms energy: -356.756491 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -112.845 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1202.477286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.477286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.755981 (E_RNA) where: Base-Base interactions energy: -861.933 where: short stacking energy: -364.499 Base-Backbone interact. energy: -0.071 local terms energy: -341.752008 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -111.801 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1137.419339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.419339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.121459 (E_RNA) where: Base-Base interactions energy: -818.680 where: short stacking energy: -334.042 Base-Backbone interact. energy: -0.832 local terms energy: -321.609460 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -92.268 Dist. restrs. and SS energy: 3.702 (S_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: 260 Temperature: 1.200000 Total energy: -1082.357695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.357695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.776258 (E_RNA) where: Base-Base interactions energy: -778.076 where: short stacking energy: -292.825 Base-Backbone interact. energy: -0.118 local terms energy: -310.582137 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1053.043754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.043754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.603471 (E_RNA) where: Base-Base interactions energy: -778.453 where: short stacking energy: -300.977 Base-Backbone interact. energy: 3.325 local terms energy: -282.475526 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 4.560 (S_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: 260 Temperature: 1.300000 Total energy: -1078.857116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.857116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.959939 (E_RNA) where: Base-Base interactions energy: -783.893 where: short stacking energy: -314.029 Base-Backbone interact. energy: -0.511 local terms energy: -295.556005 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -86.984 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1000.869001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.869001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.771339 (E_RNA) where: Base-Base interactions energy: -730.335 where: short stacking energy: -289.035 Base-Backbone interact. energy: -0.879 local terms energy: -274.557687 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -76.684 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1294.145450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.145450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.560398 (E_RNA) where: Base-Base interactions energy: -919.218 where: short stacking energy: -396.920 Base-Backbone interact. energy: -1.438 local terms energy: -373.904631 where: bonds (distance) C4'-P energy: -69.400 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -58.155 tors. eta vs tors. theta energy: -114.135 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1270.333581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.333581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.825201 (E_RNA) where: Base-Base interactions energy: -891.849 where: short stacking energy: -374.711 Base-Backbone interact. energy: -1.926 local terms energy: -377.050413 where: bonds (distance) C4'-P energy: -75.651 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -109.004 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1251.884217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.884217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.434227 (E_RNA) where: Base-Base interactions energy: -897.378 where: short stacking energy: -372.614 Base-Backbone interact. energy: -1.025 local terms energy: -354.031226 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -107.988 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1224.595463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.595463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.982616 (E_RNA) where: Base-Base interactions energy: -848.259 where: short stacking energy: -354.133 Base-Backbone interact. energy: -0.609 local terms energy: -376.115318 where: bonds (distance) C4'-P energy: -69.221 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -108.527 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1179.074090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.074090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.906184 (E_RNA) where: Base-Base interactions energy: -836.890 where: short stacking energy: -349.650 Base-Backbone interact. energy: 0.021 local terms energy: -343.037374 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -71.962 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -100.255 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1184.751311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.751311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.658221 (E_RNA) where: Base-Base interactions energy: -850.871 where: short stacking energy: -342.195 Base-Backbone interact. energy: -0.337 local terms energy: -336.449902 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -106.608 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1061.916630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.916630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.707517 (E_RNA) where: Base-Base interactions energy: -762.080 where: short stacking energy: -304.764 Base-Backbone interact. energy: -0.835 local terms energy: -304.793033 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1100.757784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.757784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.565225 (E_RNA) where: Base-Base interactions energy: -772.999 where: short stacking energy: -316.274 Base-Backbone interact. energy: -2.006 local terms energy: -330.560478 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 4.807 (S_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: 261 Temperature: 1.300000 Total energy: -1033.024772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.024772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.581806 (E_RNA) where: Base-Base interactions energy: -751.398 where: short stacking energy: -296.369 Base-Backbone interact. energy: -1.299 local terms energy: -287.884875 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -82.685 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -997.685886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.217700 (E_RNA) where: Base-Base interactions energy: -731.472 where: short stacking energy: -282.454 Base-Backbone interact. energy: -2.116 local terms energy: -267.630104 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -77.773 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1313.341371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.341371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.384401 (E_RNA) where: Base-Base interactions energy: -912.910 where: short stacking energy: -387.741 Base-Backbone interact. energy: -1.013 local terms energy: -401.461470 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -119.283 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1265.642828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.642828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.460098 (E_RNA) where: Base-Base interactions energy: -887.145 where: short stacking energy: -373.227 Base-Backbone interact. energy: 0.630 local terms energy: -379.944563 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -61.160 tors. eta vs tors. theta energy: -107.326 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: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1263.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.510769 (E_RNA) where: Base-Base interactions energy: -892.710 where: short stacking energy: -369.448 Base-Backbone interact. energy: -1.802 local terms energy: -369.997791 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1246.050560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.050560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.845221 (E_RNA) where: Base-Base interactions energy: -892.188 where: short stacking energy: -364.731 Base-Backbone interact. energy: -0.445 local terms energy: -354.212474 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -110.591 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1179.833213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.833213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.208481 (E_RNA) where: Base-Base interactions energy: -847.814 where: short stacking energy: -361.012 Base-Backbone interact. energy: -0.549 local terms energy: -332.845765 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -105.657 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1179.080945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.080945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.925279 (E_RNA) where: Base-Base interactions energy: -834.911 where: short stacking energy: -347.886 Base-Backbone interact. energy: -0.356 local terms energy: -346.658250 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -108.772 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1096.526871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.526871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.296516 (E_RNA) where: Base-Base interactions energy: -790.206 where: short stacking energy: -303.538 Base-Backbone interact. energy: -0.974 local terms energy: -312.116588 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -82.712 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1080.603665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.603665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.091227 (E_RNA) where: Base-Base interactions energy: -770.957 where: short stacking energy: -300.764 Base-Backbone interact. energy: -0.470 local terms energy: -313.664058 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -87.233 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1058.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.587064 (E_RNA) where: Base-Base interactions energy: -775.028 where: short stacking energy: -307.752 Base-Backbone interact. energy: -0.183 local terms energy: -289.376163 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: 5.684 (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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -946.930539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.930539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.894820 (E_RNA) where: Base-Base interactions energy: -688.827 where: short stacking energy: -252.156 Base-Backbone interact. energy: -1.578 local terms energy: -260.489306 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1273.293094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.293094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.801507 (E_RNA) where: Base-Base interactions energy: -895.116 where: short stacking energy: -389.969 Base-Backbone interact. energy: -0.271 local terms energy: -379.302993 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -54.074 tors. eta vs tors. theta energy: -111.130 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1271.341868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.341868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.839708 (E_RNA) where: Base-Base interactions energy: -887.053 where: short stacking energy: -375.050 Base-Backbone interact. energy: -0.784 local terms energy: -384.002970 where: bonds (distance) C4'-P energy: -70.276 bonds (distance) P-C4' energy: -78.038 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -51.932 tors. eta vs tors. theta energy: -110.319 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1236.292990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.292990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.960325 (E_RNA) where: Base-Base interactions energy: -873.160 where: short stacking energy: -354.740 Base-Backbone interact. energy: -0.948 local terms energy: -362.853248 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -105.856 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1246.817857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.817857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.569046 (E_RNA) where: Base-Base interactions energy: -882.760 where: short stacking energy: -379.315 Base-Backbone interact. energy: -1.692 local terms energy: -363.117431 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -53.790 tors. eta vs tors. theta energy: -115.220 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1184.126048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.126048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.163717 (E_RNA) where: Base-Base interactions energy: -833.947 where: short stacking energy: -346.739 Base-Backbone interact. energy: -1.424 local terms energy: -349.792539 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -99.038 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1165.389916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.389916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.528184 (E_RNA) where: Base-Base interactions energy: -823.293 where: short stacking energy: -331.058 Base-Backbone interact. energy: -0.393 local terms energy: -346.842926 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -100.503 Dist. restrs. and SS energy: 5.138 (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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1077.501278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.501278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.698600 (E_RNA) where: Base-Base interactions energy: -776.082 where: short stacking energy: -297.094 Base-Backbone interact. energy: 0.429 local terms energy: -307.045823 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1079.578430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.578430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.346872 (E_RNA) where: Base-Base interactions energy: -775.663 where: short stacking energy: -299.030 Base-Backbone interact. energy: -0.038 local terms energy: -306.645832 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -84.723 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1019.610997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.610997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.125250 (E_RNA) where: Base-Base interactions energy: -739.402 where: short stacking energy: -290.494 Base-Backbone interact. energy: -1.665 local terms energy: -283.058497 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: 4.514 (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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -981.348856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.348856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.226789 (E_RNA) where: Base-Base interactions energy: -700.281 where: short stacking energy: -272.495 Base-Backbone interact. energy: -1.523 local terms energy: -283.422422 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -78.579 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1292.729054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.729054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.284115 (E_RNA) where: Base-Base interactions energy: -905.256 where: short stacking energy: -382.324 Base-Backbone interact. energy: -0.378 local terms energy: -387.650236 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -112.352 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1269.581641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.581641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.428098 (E_RNA) where: Base-Base interactions energy: -875.803 where: short stacking energy: -371.988 Base-Backbone interact. energy: -0.239 local terms energy: -394.385340 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -81.520 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -116.507 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1252.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.931614 (E_RNA) where: Base-Base interactions energy: -906.611 where: short stacking energy: -384.524 Base-Backbone interact. energy: 0.775 local terms energy: -347.095486 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -113.376 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1204.272015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.272015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.397611 (E_RNA) where: Base-Base interactions energy: -840.883 where: short stacking energy: -334.763 Base-Backbone interact. energy: -0.100 local terms energy: -364.414876 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -104.045 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1169.229689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.229689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.117437 (E_RNA) where: Base-Base interactions energy: -807.683 where: short stacking energy: -322.451 Base-Backbone interact. energy: -1.108 local terms energy: -361.326851 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -96.614 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1178.662329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.662329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.897935 (E_RNA) where: Base-Base interactions energy: -837.008 where: short stacking energy: -331.947 Base-Backbone interact. energy: -0.314 local terms energy: -345.575948 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -78.858 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -103.767 Dist. restrs. and SS energy: 4.236 (S_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: -1093.561719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.561719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.421042 (E_RNA) where: Base-Base interactions energy: -781.674 where: short stacking energy: -299.386 Base-Backbone interact. energy: -1.456 local terms energy: -314.290235 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -51.088 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1060.865565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.865565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.210720 (E_RNA) where: Base-Base interactions energy: -756.290 where: short stacking energy: -284.989 Base-Backbone interact. energy: -1.893 local terms energy: -305.026865 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1068.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.013834 (E_RNA) where: Base-Base interactions energy: -757.745 where: short stacking energy: -298.389 Base-Backbone interact. energy: 0.286 local terms energy: -312.555110 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -90.041 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -994.027838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.027838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.889866 (E_RNA) where: Base-Base interactions energy: -718.906 where: short stacking energy: -271.700 Base-Backbone interact. energy: -0.039 local terms energy: -283.945621 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: 8.862 (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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1289.783440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.783440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.404153 (E_RNA) where: Base-Base interactions energy: -914.681 where: short stacking energy: -402.335 Base-Backbone interact. energy: -0.216 local terms energy: -375.507077 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -114.229 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1245.137385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.137385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.023709 (E_RNA) where: Base-Base interactions energy: -874.877 where: short stacking energy: -366.117 Base-Backbone interact. energy: -1.008 local terms energy: -370.631069 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -107.889 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1255.073799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.073799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.044029 (E_RNA) where: Base-Base interactions energy: -879.016 where: short stacking energy: -370.366 Base-Backbone interact. energy: 0.132 local terms energy: -377.160471 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -112.364 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1202.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.509342 (E_RNA) where: Base-Base interactions energy: -855.065 where: short stacking energy: -353.607 Base-Backbone interact. energy: 0.073 local terms energy: -348.517278 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -108.882 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1193.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.999310 (E_RNA) where: Base-Base interactions energy: -834.173 where: short stacking energy: -344.005 Base-Backbone interact. energy: -1.490 local terms energy: -358.336266 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -101.218 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1164.355354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.355354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.976631 (E_RNA) where: Base-Base interactions energy: -838.953 where: short stacking energy: -339.332 Base-Backbone interact. energy: -0.480 local terms energy: -327.543645 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -101.609 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: 265 Temperature: 1.200000 Total energy: -1093.729580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.729580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.138898 (E_RNA) where: Base-Base interactions energy: -775.708 where: short stacking energy: -299.959 Base-Backbone interact. energy: 0.738 local terms energy: -322.169286 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1066.072121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.072121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.855684 (E_RNA) where: Base-Base interactions energy: -760.839 where: short stacking energy: -298.714 Base-Backbone interact. energy: 0.188 local terms energy: -310.204917 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -77.201 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1033.149539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.149539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.263860 (E_RNA) where: Base-Base interactions energy: -753.900 where: short stacking energy: -287.505 Base-Backbone interact. energy: -1.561 local terms energy: -281.803592 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -989.734221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.734221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.636009 (E_RNA) where: Base-Base interactions energy: -718.078 where: short stacking energy: -278.436 Base-Backbone interact. energy: 2.519 local terms energy: -282.077627 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 7.902 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1282.833912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.833912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.448477 (E_RNA) where: Base-Base interactions energy: -894.904 where: short stacking energy: -368.869 Base-Backbone interact. energy: -1.592 local terms energy: -386.951869 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -114.893 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1270.349673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.349673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.866800 (E_RNA) where: Base-Base interactions energy: -889.269 where: short stacking energy: -367.565 Base-Backbone interact. energy: -0.267 local terms energy: -381.330916 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -80.217 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -112.084 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1254.312350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.312350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.995995 (E_RNA) where: Base-Base interactions energy: -872.352 where: short stacking energy: -371.417 Base-Backbone interact. energy: 2.067 local terms energy: -384.711011 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -82.496 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -113.885 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1202.457827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.457827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.128173 (E_RNA) where: Base-Base interactions energy: -851.388 where: short stacking energy: -347.431 Base-Backbone interact. energy: -2.054 local terms energy: -349.685453 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -74.695 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -101.122 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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1175.425984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.415412 (E_RNA) where: Base-Base interactions energy: -832.620 where: short stacking energy: -327.524 Base-Backbone interact. energy: 0.461 local terms energy: -344.256373 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -53.670 tors. eta vs tors. theta energy: -93.709 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1164.457317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.457317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.678985 (E_RNA) where: Base-Base interactions energy: -844.516 where: short stacking energy: -352.645 Base-Backbone interact. energy: -1.275 local terms energy: -319.888476 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -106.751 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1102.517954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.517954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.357189 (E_RNA) where: Base-Base interactions energy: -797.767 where: short stacking energy: -319.668 Base-Backbone interact. energy: -2.510 local terms energy: -305.079575 where: bonds (distance) C4'-P energy: -66.366 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -87.835 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1083.227763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.227763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.777702 (E_RNA) where: Base-Base interactions energy: -780.737 where: short stacking energy: -311.312 Base-Backbone interact. energy: -1.339 local terms energy: -309.701511 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -95.362 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1036.996545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.996545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.696747 (E_RNA) where: Base-Base interactions energy: -742.435 where: short stacking energy: -290.579 Base-Backbone interact. energy: -1.925 local terms energy: -300.337342 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -995.189025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.189025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.203403 (E_RNA) where: Base-Base interactions energy: -695.773 where: short stacking energy: -270.176 Base-Backbone interact. energy: -1.436 local terms energy: -305.994627 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1294.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.005836 (E_RNA) where: Base-Base interactions energy: -901.134 where: short stacking energy: -391.350 Base-Backbone interact. energy: 2.401 local terms energy: -396.272294 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -72.711 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -64.285 tors. eta vs tors. theta energy: -113.796 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1264.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.326815 (E_RNA) where: Base-Base interactions energy: -879.129 where: short stacking energy: -372.013 Base-Backbone interact. energy: -1.199 local terms energy: -384.998259 where: bonds (distance) C4'-P energy: -74.735 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -105.706 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1240.265913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.265913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.981551 (E_RNA) where: Base-Base interactions energy: -867.670 where: short stacking energy: -365.798 Base-Backbone interact. energy: 0.576 local terms energy: -373.886941 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -79.627 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -110.944 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1223.404822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.404822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.103388 (E_RNA) where: Base-Base interactions energy: -862.636 where: short stacking energy: -347.806 Base-Backbone interact. energy: -0.291 local terms energy: -361.176066 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -111.442 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1190.209140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.209140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.214675 (E_RNA) where: Base-Base interactions energy: -830.005 where: short stacking energy: -325.928 Base-Backbone interact. energy: -0.599 local terms energy: -360.610712 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -52.474 tors. eta vs tors. theta energy: -103.586 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1167.078161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.078161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.607415 (E_RNA) where: Base-Base interactions energy: -829.643 where: short stacking energy: -325.788 Base-Backbone interact. energy: -0.765 local terms energy: -337.198912 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -100.859 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1073.385133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.369271 (E_RNA) where: Base-Base interactions energy: -752.475 where: short stacking energy: -294.845 Base-Backbone interact. energy: -2.381 local terms energy: -321.513725 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -84.238 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1055.946658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.946658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.801525 (E_RNA) where: Base-Base interactions energy: -773.073 where: short stacking energy: -303.295 Base-Backbone interact. energy: 0.142 local terms energy: -292.870526 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -88.099 Dist. restrs. and SS energy: 9.855 (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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1066.269934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.269934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.063831 (E_RNA) where: Base-Base interactions energy: -759.461 where: short stacking energy: -289.280 Base-Backbone interact. energy: -2.286 local terms energy: -309.316049 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -998.281272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.281272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.713957 (E_RNA) where: Base-Base interactions energy: -730.542 where: short stacking energy: -270.608 Base-Backbone interact. energy: -0.182 local terms energy: -271.989711 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1276.010809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.010809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.383925 (E_RNA) where: Base-Base interactions energy: -884.448 where: short stacking energy: -362.440 Base-Backbone interact. energy: -0.442 local terms energy: -391.493970 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -64.715 tors. eta vs tors. theta energy: -107.068 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1259.445386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.445386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.394232 (E_RNA) where: Base-Base interactions energy: -894.558 where: short stacking energy: -382.901 Base-Backbone interact. energy: -0.943 local terms energy: -364.893352 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -55.968 tors. eta vs tors. theta energy: -107.485 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1235.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.678715 (E_RNA) where: Base-Base interactions energy: -882.119 where: short stacking energy: -354.813 Base-Backbone interact. energy: 0.065 local terms energy: -355.624533 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -104.042 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1225.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.113175 (E_RNA) where: Base-Base interactions energy: -849.783 where: short stacking energy: -361.394 Base-Backbone interact. energy: -0.134 local terms energy: -376.384145 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -110.870 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1200.607705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.607705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.973271 (E_RNA) where: Base-Base interactions energy: -868.218 where: short stacking energy: -350.107 Base-Backbone interact. energy: -0.911 local terms energy: -332.844269 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -98.353 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1199.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.285482 (E_RNA) where: Base-Base interactions energy: -848.358 where: short stacking energy: -351.771 Base-Backbone interact. energy: -0.864 local terms energy: -351.063267 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -107.314 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1108.367291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.367291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.843519 (E_RNA) where: Base-Base interactions energy: -777.806 where: short stacking energy: -311.457 Base-Backbone interact. energy: 5.351 local terms energy: -342.388096 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -75.498 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1055.180988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.180988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.125114 (E_RNA) where: Base-Base interactions energy: -778.419 where: short stacking energy: -296.022 Base-Backbone interact. energy: -0.531 local terms energy: -280.174604 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -83.086 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1034.725479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.725479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.236665 (E_RNA) where: Base-Base interactions energy: -755.799 where: short stacking energy: -299.871 Base-Backbone interact. energy: -0.410 local terms energy: -280.027320 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -992.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.995857 (E_RNA) where: Base-Base interactions energy: -725.278 where: short stacking energy: -278.537 Base-Backbone interact. energy: 0.639 local terms energy: -275.356101 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -72.263 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1287.206124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.206124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.920592 (E_RNA) where: Base-Base interactions energy: -895.244 where: short stacking energy: -379.669 Base-Backbone interact. energy: -0.671 local terms energy: -392.005155 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -58.837 tors. eta vs tors. theta energy: -113.301 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1256.265886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.265886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.745918 (E_RNA) where: Base-Base interactions energy: -881.883 where: short stacking energy: -361.590 Base-Backbone interact. energy: -0.880 local terms energy: -373.982624 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -104.395 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1249.278245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.278245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.008554 (E_RNA) where: Base-Base interactions energy: -879.419 where: short stacking energy: -363.779 Base-Backbone interact. energy: -0.907 local terms energy: -369.682231 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1246.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.314023 (E_RNA) where: Base-Base interactions energy: -881.560 where: short stacking energy: -373.733 Base-Backbone interact. energy: -1.717 local terms energy: -364.037699 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -56.913 tors. eta vs tors. theta energy: -111.833 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1207.573513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.573513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.578641 (E_RNA) where: Base-Base interactions energy: -858.345 where: short stacking energy: -360.763 Base-Backbone interact. energy: -1.392 local terms energy: -348.840947 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -113.723 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1198.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.546538 (E_RNA) where: Base-Base interactions energy: -854.145 where: short stacking energy: -351.550 Base-Backbone interact. energy: -0.271 local terms energy: -345.130654 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -103.079 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1120.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.450447 (E_RNA) where: Base-Base interactions energy: -804.261 where: short stacking energy: -319.710 Base-Backbone interact. energy: -1.442 local terms energy: -320.746997 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: 6.158 (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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1056.105339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.105339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.768945 (E_RNA) where: Base-Base interactions energy: -750.347 where: short stacking energy: -297.821 Base-Backbone interact. energy: 4.395 local terms energy: -316.816629 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -88.167 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1053.545629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.545629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.466549 (E_RNA) where: Base-Base interactions energy: -759.756 where: short stacking energy: -299.428 Base-Backbone interact. energy: 6.825 local terms energy: -305.535916 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -92.059 Dist. restrs. and SS energy: 4.921 (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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1012.720982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.720982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.657709 (E_RNA) where: Base-Base interactions energy: -745.827 where: short stacking energy: -285.386 Base-Backbone interact. energy: 3.875 local terms energy: -273.705501 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1284.539432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.539432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.256190 (E_RNA) where: Base-Base interactions energy: -891.988 where: short stacking energy: -377.310 Base-Backbone interact. energy: -0.501 local terms energy: -392.767182 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -81.869 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -114.289 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1268.335682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.335682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.530660 (E_RNA) where: Base-Base interactions energy: -908.629 where: short stacking energy: -384.779 Base-Backbone interact. energy: -0.373 local terms energy: -361.527775 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -109.143 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1245.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.616298 (E_RNA) where: Base-Base interactions energy: -872.935 where: short stacking energy: -370.325 Base-Backbone interact. energy: -0.305 local terms energy: -373.375731 where: bonds (distance) C4'-P energy: -70.140 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -109.081 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1220.872908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.872908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.939918 (E_RNA) where: Base-Base interactions energy: -845.313 where: short stacking energy: -360.163 Base-Backbone interact. energy: -1.062 local terms energy: -375.564742 where: bonds (distance) C4'-P energy: -69.281 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -114.361 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1211.564447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.564447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.418046 (E_RNA) where: Base-Base interactions energy: -865.465 where: short stacking energy: -364.210 Base-Backbone interact. energy: -0.464 local terms energy: -346.489634 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -114.688 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1168.874784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.874784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.826209 (E_RNA) where: Base-Base interactions energy: -824.079 where: short stacking energy: -354.559 Base-Backbone interact. energy: -0.602 local terms energy: -346.145077 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -111.812 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1094.942200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.942200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.737584 (E_RNA) where: Base-Base interactions energy: -787.559 where: short stacking energy: -317.362 Base-Backbone interact. energy: -1.750 local terms energy: -309.428624 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -63.192 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -91.182 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1079.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.284899 (E_RNA) where: Base-Base interactions energy: -774.889 where: short stacking energy: -296.845 Base-Backbone interact. energy: -1.596 local terms energy: -306.800358 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -83.376 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1048.377358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.377358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.671767 (E_RNA) where: Base-Base interactions energy: -754.929 where: short stacking energy: -298.135 Base-Backbone interact. energy: 0.849 local terms energy: -299.592035 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -994.197001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.197001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.204838 (E_RNA) where: Base-Base interactions energy: -745.026 where: short stacking energy: -282.605 Base-Backbone interact. energy: 3.886 local terms energy: -269.065418 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: 16.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1289.721788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.721788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.946273 (E_RNA) where: Base-Base interactions energy: -905.398 where: short stacking energy: -364.206 Base-Backbone interact. energy: -2.528 local terms energy: -384.177110 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -81.300 flat angles P-C4'-P energy: -60.782 tors. eta vs tors. theta energy: -107.668 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1234.864015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.864015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.086104 (E_RNA) where: Base-Base interactions energy: -879.175 where: short stacking energy: -345.981 Base-Backbone interact. energy: -0.566 local terms energy: -356.502359 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -53.114 tors. eta vs tors. theta energy: -99.359 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1253.334128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.334128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.344113 (E_RNA) where: Base-Base interactions energy: -873.423 where: short stacking energy: -374.155 Base-Backbone interact. energy: -0.593 local terms energy: -380.328413 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -116.035 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1220.161734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.161734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.253712 (E_RNA) where: Base-Base interactions energy: -875.313 where: short stacking energy: -357.106 Base-Backbone interact. energy: -2.391 local terms energy: -343.549859 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1200.429489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.429489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.882747 (E_RNA) where: Base-Base interactions energy: -839.431 where: short stacking energy: -340.188 Base-Backbone interact. energy: -0.082 local terms energy: -361.369286 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -103.993 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: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1176.969208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.969208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.771707 (E_RNA) where: Base-Base interactions energy: -829.974 where: short stacking energy: -349.720 Base-Backbone interact. energy: -0.486 local terms energy: -347.312390 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -106.728 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1107.717908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.717908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.332654 (E_RNA) where: Base-Base interactions energy: -800.236 where: short stacking energy: -302.348 Base-Backbone interact. energy: 4.350 local terms energy: -317.446743 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -87.342 Dist. restrs. and SS energy: 5.615 (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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1044.431806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.201285 (E_RNA) where: Base-Base interactions energy: -749.139 where: short stacking energy: -291.694 Base-Backbone interact. energy: -1.834 local terms energy: -300.227850 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 6.769 (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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1035.530727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.530727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.430230 (E_RNA) where: Base-Base interactions energy: -761.346 where: short stacking energy: -295.889 Base-Backbone interact. energy: 2.624 local terms energy: -282.708646 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -84.270 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1012.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.003151 (E_RNA) where: Base-Base interactions energy: -740.841 where: short stacking energy: -284.755 Base-Backbone interact. energy: -0.949 local terms energy: -274.213152 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -82.041 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1294.759973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.759973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.173480 (E_RNA) where: Base-Base interactions energy: -923.974 where: short stacking energy: -377.450 Base-Backbone interact. energy: -0.310 local terms energy: -372.890101 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -69.532 flat angles C4'-P-C4' energy: -76.784 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -113.972 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1262.455203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.455203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.908313 (E_RNA) where: Base-Base interactions energy: -907.465 where: short stacking energy: -375.696 Base-Backbone interact. energy: -0.406 local terms energy: -356.037439 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -108.722 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1258.447130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.069969 (E_RNA) where: Base-Base interactions energy: -877.037 where: short stacking energy: -373.889 Base-Backbone interact. energy: -0.514 local terms energy: -381.519016 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -75.330 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -115.227 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1228.448834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.448834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.172817 (E_RNA) where: Base-Base interactions energy: -886.417 where: short stacking energy: -367.633 Base-Backbone interact. energy: -0.866 local terms energy: -341.889361 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -108.340 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1204.203931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.203931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.316126 (E_RNA) where: Base-Base interactions energy: -854.379 where: short stacking energy: -340.389 Base-Backbone interact. energy: -1.768 local terms energy: -351.169234 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -102.582 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1187.787192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.787192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.531008 (E_RNA) where: Base-Base interactions energy: -835.883 where: short stacking energy: -342.329 Base-Backbone interact. energy: -1.142 local terms energy: -351.506750 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -77.443 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -110.280 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1093.179171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.179171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.617299 (E_RNA) where: Base-Base interactions energy: -776.843 where: short stacking energy: -302.634 Base-Backbone interact. energy: -1.925 local terms energy: -318.849255 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -88.435 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1056.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.983070 (E_RNA) where: Base-Base interactions energy: -760.695 where: short stacking energy: -297.213 Base-Backbone interact. energy: 0.222 local terms energy: -306.510133 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -88.048 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1047.888126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.888126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.124961 (E_RNA) where: Base-Base interactions energy: -744.501 where: short stacking energy: -277.390 Base-Backbone interact. energy: 0.144 local terms energy: -307.767681 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -90.997 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1029.865272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.865272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.013334 (E_RNA) where: Base-Base interactions energy: -741.809 where: short stacking energy: -291.305 Base-Backbone interact. energy: 0.190 local terms energy: -293.394281 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -81.667 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1291.354473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.354473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.436317 (E_RNA) where: Base-Base interactions energy: -924.101 where: short stacking energy: -387.840 Base-Backbone interact. energy: 3.205 local terms energy: -373.540594 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -113.299 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1277.393728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.393728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.825407 (E_RNA) where: Base-Base interactions energy: -895.926 where: short stacking energy: -400.786 Base-Backbone interact. energy: -0.039 local terms energy: -381.860393 where: bonds (distance) C4'-P energy: -67.491 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -53.008 tors. eta vs tors. theta energy: -117.473 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1248.347836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.347836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.537585 (E_RNA) where: Base-Base interactions energy: -883.086 where: short stacking energy: -366.421 Base-Backbone interact. energy: -1.675 local terms energy: -366.776296 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -109.236 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1207.504388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.504388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.024505 (E_RNA) where: Base-Base interactions energy: -851.414 where: short stacking energy: -349.149 Base-Backbone interact. energy: -0.299 local terms energy: -359.311764 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -104.030 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1214.702478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.702478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.153123 (E_RNA) where: Base-Base interactions energy: -857.224 where: short stacking energy: -360.558 Base-Backbone interact. energy: -0.862 local terms energy: -358.066298 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -108.802 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1158.887325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.887325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.254930 (E_RNA) where: Base-Base interactions energy: -820.186 where: short stacking energy: -334.697 Base-Backbone interact. energy: -0.091 local terms energy: -339.977628 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -99.673 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1111.234252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.234252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.624535 (E_RNA) where: Base-Base interactions energy: -788.599 where: short stacking energy: -322.115 Base-Backbone interact. energy: -2.589 local terms energy: -321.436433 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -95.713 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1063.316459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.316459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.978096 (E_RNA) where: Base-Base interactions energy: -760.712 where: short stacking energy: -289.955 Base-Backbone interact. energy: 4.233 local terms energy: -311.499197 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -71.507 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -81.281 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1013.906434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.906434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.031151 (E_RNA) where: Base-Base interactions energy: -727.581 where: short stacking energy: -281.174 Base-Backbone interact. energy: 1.183 local terms energy: -292.632767 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -979.015973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.015973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.806665 (E_RNA) where: Base-Base interactions energy: -709.530 where: short stacking energy: -262.430 Base-Backbone interact. energy: 1.338 local terms energy: -274.614254 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -71.906 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1278.243206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.243206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.965455 (E_RNA) where: Base-Base interactions energy: -894.662 where: short stacking energy: -371.036 Base-Backbone interact. energy: -2.819 local terms energy: -381.484905 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -110.876 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1263.847260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.847260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.466317 (E_RNA) where: Base-Base interactions energy: -884.959 where: short stacking energy: -382.982 Base-Backbone interact. energy: -0.140 local terms energy: -379.367062 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -70.983 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -59.403 tors. eta vs tors. theta energy: -106.478 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: 274 Temperature: 1.000000 Total energy: -1226.643690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.643690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.047806 (E_RNA) where: Base-Base interactions energy: -876.980 where: short stacking energy: -358.025 Base-Backbone interact. energy: -0.965 local terms energy: -353.077943 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -104.228 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1226.575323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.575323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.519759 (E_RNA) where: Base-Base interactions energy: -858.496 where: short stacking energy: -352.257 Base-Backbone interact. energy: -0.762 local terms energy: -369.261365 where: bonds (distance) C4'-P energy: -67.593 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -112.836 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1185.019874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.019874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.509630 (E_RNA) where: Base-Base interactions energy: -831.298 where: short stacking energy: -334.699 Base-Backbone interact. energy: 0.663 local terms energy: -355.504812 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -101.862 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1193.313340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.313340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.308572 (E_RNA) where: Base-Base interactions energy: -842.732 where: short stacking energy: -360.531 Base-Backbone interact. energy: -0.812 local terms energy: -350.764817 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -112.713 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1086.817412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.817412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.548400 (E_RNA) where: Base-Base interactions energy: -765.279 where: short stacking energy: -309.617 Base-Backbone interact. energy: -0.996 local terms energy: -323.272761 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -88.849 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1073.124190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.124190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.106951 (E_RNA) where: Base-Base interactions energy: -782.316 where: short stacking energy: -321.814 Base-Backbone interact. energy: 2.510 local terms energy: -297.300113 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -89.920 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1022.911139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.911139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.857000 (E_RNA) where: Base-Base interactions energy: -759.931 where: short stacking energy: -287.358 Base-Backbone interact. energy: 1.674 local terms energy: -273.599681 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -997.334524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.334524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.356819 (E_RNA) where: Base-Base interactions energy: -728.991 where: short stacking energy: -283.401 Base-Backbone interact. energy: -0.476 local terms energy: -275.889391 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 8.022 (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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1275.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.213556 (E_RNA) where: Base-Base interactions energy: -908.238 where: short stacking energy: -398.038 Base-Backbone interact. energy: -0.123 local terms energy: -367.853006 where: bonds (distance) C4'-P energy: -66.377 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -75.391 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -120.287 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1262.509666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.509666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.977893 (E_RNA) where: Base-Base interactions energy: -886.912 where: short stacking energy: -364.522 Base-Backbone interact. energy: -0.439 local terms energy: -375.627227 where: bonds (distance) C4'-P energy: -72.313 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -54.964 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1237.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.100197 (E_RNA) where: Base-Base interactions energy: -874.221 where: short stacking energy: -355.409 Base-Backbone interact. energy: -1.806 local terms energy: -362.073335 where: bonds (distance) C4'-P energy: -72.482 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -110.602 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1217.717251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.717251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.635673 (E_RNA) where: Base-Base interactions energy: -844.614 where: short stacking energy: -358.655 Base-Backbone interact. energy: -0.472 local terms energy: -373.548919 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1209.488463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.488463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.140947 (E_RNA) where: Base-Base interactions energy: -877.925 where: short stacking energy: -356.599 Base-Backbone interact. energy: -0.343 local terms energy: -333.872895 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -101.841 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1199.316936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.316936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.752159 (E_RNA) where: Base-Base interactions energy: -851.134 where: short stacking energy: -351.901 Base-Backbone interact. energy: -0.517 local terms energy: -351.101397 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -73.127 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: 3.435 (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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1095.026909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.026909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.310204 (E_RNA) where: Base-Base interactions energy: -797.088 where: short stacking energy: -313.365 Base-Backbone interact. energy: 0.380 local terms energy: -306.602333 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -88.706 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1079.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.510091 (E_RNA) where: Base-Base interactions energy: -790.038 where: short stacking energy: -303.272 Base-Backbone interact. energy: -0.811 local terms energy: -291.661425 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -87.062 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1035.961920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.961920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.233594 (E_RNA) where: Base-Base interactions energy: -763.836 where: short stacking energy: -306.637 Base-Backbone interact. energy: 0.809 local terms energy: -275.206685 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -979.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.664939 (E_RNA) where: Base-Base interactions energy: -707.332 where: short stacking energy: -281.806 Base-Backbone interact. energy: -1.237 local terms energy: -279.096771 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 8.322 (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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1290.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.985970 (E_RNA) where: Base-Base interactions energy: -907.124 where: short stacking energy: -385.084 Base-Backbone interact. energy: -1.058 local terms energy: -385.803398 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -109.282 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1287.789061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.789061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.740683 (E_RNA) where: Base-Base interactions energy: -890.878 where: short stacking energy: -372.480 Base-Backbone interact. energy: -0.385 local terms energy: -397.477799 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -80.591 flat angles C4'-P-C4' energy: -80.004 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -117.203 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1244.159652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.159652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.748432 (E_RNA) where: Base-Base interactions energy: -875.284 where: short stacking energy: -355.998 Base-Backbone interact. energy: -1.221 local terms energy: -368.242873 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -54.071 tors. eta vs tors. theta energy: -107.331 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1248.535646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.535646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.399808 (E_RNA) where: Base-Base interactions energy: -881.554 where: short stacking energy: -383.223 Base-Backbone interact. energy: -0.261 local terms energy: -367.584532 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -117.361 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1205.403129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.403129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.785648 (E_RNA) where: Base-Base interactions energy: -858.285 where: short stacking energy: -349.238 Base-Backbone interact. energy: -0.544 local terms energy: -350.957119 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -108.182 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1163.808135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.808135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.014702 (E_RNA) where: Base-Base interactions energy: -853.617 where: short stacking energy: -323.721 Base-Backbone interact. energy: 0.727 local terms energy: -313.124717 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -89.941 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1082.067108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.067108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.320163 (E_RNA) where: Base-Base interactions energy: -773.604 where: short stacking energy: -282.356 Base-Backbone interact. energy: -0.482 local terms energy: -317.234049 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1057.264823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.264823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.832403 (E_RNA) where: Base-Base interactions energy: -768.148 where: short stacking energy: -290.945 Base-Backbone interact. energy: 6.218 local terms energy: -297.902504 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -78.156 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1034.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.310951 (E_RNA) where: Base-Base interactions energy: -756.347 where: short stacking energy: -290.613 Base-Backbone interact. energy: 4.744 local terms energy: -288.707471 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -79.058 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -986.748684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.748684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.730298 (E_RNA) where: Base-Base interactions energy: -731.635 where: short stacking energy: -283.171 Base-Backbone interact. energy: 0.045 local terms energy: -260.191412 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1287.492298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.492298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.556058 (E_RNA) where: Base-Base interactions energy: -897.324 where: short stacking energy: -373.197 Base-Backbone interact. energy: -1.017 local terms energy: -392.214412 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -107.916 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1254.898856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.898856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.031377 (E_RNA) where: Base-Base interactions energy: -890.849 where: short stacking energy: -382.162 Base-Backbone interact. energy: -2.613 local terms energy: -362.570031 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -111.460 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1228.895204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.895204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.745617 (E_RNA) where: Base-Base interactions energy: -864.152 where: short stacking energy: -367.420 Base-Backbone interact. energy: -0.470 local terms energy: -365.123267 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -112.830 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1214.465179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.465179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.365136 (E_RNA) where: Base-Base interactions energy: -859.956 where: short stacking energy: -370.431 Base-Backbone interact. energy: -0.481 local terms energy: -354.928139 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -109.481 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1216.567413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.567413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.641532 (E_RNA) where: Base-Base interactions energy: -868.493 where: short stacking energy: -347.180 Base-Backbone interact. energy: -0.569 local terms energy: -349.579448 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -75.581 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -102.547 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1174.565540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.565540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.837863 (E_RNA) where: Base-Base interactions energy: -841.682 where: short stacking energy: -349.626 Base-Backbone interact. energy: -1.709 local terms energy: -332.447173 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -110.650 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1096.097323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.097323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.585943 (E_RNA) where: Base-Base interactions energy: -763.878 where: short stacking energy: -297.651 Base-Backbone interact. energy: 0.248 local terms energy: -336.955860 where: bonds (distance) C4'-P energy: -63.894 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -93.314 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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1077.391916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.391916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.283795 (E_RNA) where: Base-Base interactions energy: -748.801 where: short stacking energy: -322.839 Base-Backbone interact. energy: -0.288 local terms energy: -334.195030 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -93.752 Dist. restrs. and SS energy: 5.892 (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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1028.309702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.309702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.181538 (E_RNA) where: Base-Base interactions energy: -749.730 where: short stacking energy: -295.732 Base-Backbone interact. energy: -1.603 local terms energy: -280.848217 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -77.535 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -999.984916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.984916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.352262 (E_RNA) where: Base-Base interactions energy: -727.901 where: short stacking energy: -286.209 Base-Backbone interact. energy: -0.532 local terms energy: -280.918775 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -70.923 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1283.037419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.149430 (E_RNA) where: Base-Base interactions energy: -909.594 where: short stacking energy: -382.795 Base-Backbone interact. energy: -1.062 local terms energy: -373.493228 where: bonds (distance) C4'-P energy: -67.648 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -52.939 tors. eta vs tors. theta energy: -114.149 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1262.042296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.042296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.717744 (E_RNA) where: Base-Base interactions energy: -897.283 where: short stacking energy: -380.665 Base-Backbone interact. energy: -1.153 local terms energy: -367.425639 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -81.054 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1220.991733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.991733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.425643 (E_RNA) where: Base-Base interactions energy: -867.984 where: short stacking energy: -354.675 Base-Backbone interact. energy: -1.123 local terms energy: -352.564888 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -103.151 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1216.029429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.029429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.815028 (E_RNA) where: Base-Base interactions energy: -845.327 where: short stacking energy: -346.707 Base-Backbone interact. energy: -0.227 local terms energy: -371.260594 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -111.700 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1193.313917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.313917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.977165 (E_RNA) where: Base-Base interactions energy: -843.435 where: short stacking energy: -356.647 Base-Backbone interact. energy: 0.263 local terms energy: -350.804903 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -105.817 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1159.982374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.982374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.347474 (E_RNA) where: Base-Base interactions energy: -830.537 where: short stacking energy: -347.428 Base-Backbone interact. energy: -0.813 local terms energy: -332.997241 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -102.601 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1098.962133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.962133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.029941 (E_RNA) where: Base-Base interactions energy: -781.434 where: short stacking energy: -293.921 Base-Backbone interact. energy: -1.711 local terms energy: -317.884183 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -87.392 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1074.893735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.893735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.651344 (E_RNA) where: Base-Base interactions energy: -767.385 where: short stacking energy: -316.157 Base-Backbone interact. energy: -1.084 local terms energy: -316.182260 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -71.337 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -95.867 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1046.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.206994 (E_RNA) where: Base-Base interactions energy: -758.964 where: short stacking energy: -293.650 Base-Backbone interact. energy: -1.462 local terms energy: -293.781726 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -81.079 Dist. restrs. and SS energy: 8.148 (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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1015.711635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.961839 (E_RNA) where: Base-Base interactions energy: -732.522 where: short stacking energy: -290.809 Base-Backbone interact. energy: 0.095 local terms energy: -291.535050 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -87.743 Dist. restrs. and SS energy: 8.250 (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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1293.600585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.600585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.863954 (E_RNA) where: Base-Base interactions energy: -909.760 where: short stacking energy: -387.446 Base-Backbone interact. energy: -0.468 local terms energy: -383.635700 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -59.414 tors. eta vs tors. theta energy: -116.990 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1259.278082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.278082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.795376 (E_RNA) where: Base-Base interactions energy: -913.268 where: short stacking energy: -383.413 Base-Backbone interact. energy: -0.433 local terms energy: -348.094366 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -76.260 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -107.993 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: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1242.339547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.339547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.280105 (E_RNA) where: Base-Base interactions energy: -877.498 where: short stacking energy: -366.716 Base-Backbone interact. energy: 0.396 local terms energy: -366.178115 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -112.904 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1220.835143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.835143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.236490 (E_RNA) where: Base-Base interactions energy: -848.829 where: short stacking energy: -349.937 Base-Backbone interact. energy: 1.682 local terms energy: -375.089899 where: bonds (distance) C4'-P energy: -69.700 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -54.339 tors. eta vs tors. theta energy: -106.836 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1189.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.579426 (E_RNA) where: Base-Base interactions energy: -836.129 where: short stacking energy: -346.888 Base-Backbone interact. energy: -0.685 local terms energy: -353.764783 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -106.030 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1182.800921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.800921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.890856 (E_RNA) where: Base-Base interactions energy: -848.086 where: short stacking energy: -342.447 Base-Backbone interact. energy: 2.104 local terms energy: -339.908821 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -105.233 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1095.893035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.893035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.836714 (E_RNA) where: Base-Base interactions energy: -755.093 where: short stacking energy: -297.278 Base-Backbone interact. energy: -1.307 local terms energy: -344.436663 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 4.944 (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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1074.729533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.729533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.465039 (E_RNA) where: Base-Base interactions energy: -772.852 where: short stacking energy: -317.833 Base-Backbone interact. energy: -1.956 local terms energy: -305.656807 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -73.938 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -82.741 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1037.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.883097 (E_RNA) where: Base-Base interactions energy: -743.089 where: short stacking energy: -293.415 Base-Backbone interact. energy: -2.661 local terms energy: -299.132902 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -86.687 Dist. restrs. and SS energy: 7.716 (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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1002.848710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.848710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.700791 (E_RNA) where: Base-Base interactions energy: -736.977 where: short stacking energy: -292.800 Base-Backbone interact. energy: -0.715 local terms energy: -269.008032 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -76.430 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1297.988345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.988345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.591567 (E_RNA) where: Base-Base interactions energy: -915.523 where: short stacking energy: -395.472 Base-Backbone interact. energy: -0.433 local terms energy: -382.635367 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -82.020 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -112.492 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1273.508986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.508986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.482315 (E_RNA) where: Base-Base interactions energy: -883.732 where: short stacking energy: -365.244 Base-Backbone interact. energy: -0.197 local terms energy: -390.553379 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -73.316 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -58.418 tors. eta vs tors. theta energy: -111.943 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1260.173125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.173125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.899451 (E_RNA) where: Base-Base interactions energy: -885.748 where: short stacking energy: -371.002 Base-Backbone interact. energy: 0.035 local terms energy: -375.185630 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -116.271 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1232.815134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.815134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.948932 (E_RNA) where: Base-Base interactions energy: -868.856 where: short stacking energy: -363.447 Base-Backbone interact. energy: -0.253 local terms energy: -364.839607 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -111.760 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1193.597498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.597498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.235020 (E_RNA) where: Base-Base interactions energy: -850.530 where: short stacking energy: -362.027 Base-Backbone interact. energy: -0.431 local terms energy: -344.274225 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -105.960 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1158.453898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.453898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.809094 (E_RNA) where: Base-Base interactions energy: -823.925 where: short stacking energy: -343.045 Base-Backbone interact. energy: -1.041 local terms energy: -336.843126 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -62.264 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -98.373 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1080.854476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.854476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.363409 (E_RNA) where: Base-Base interactions energy: -775.432 where: short stacking energy: -302.168 Base-Backbone interact. energy: 3.985 local terms energy: -318.916686 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -79.926 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1089.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.243745 (E_RNA) where: Base-Base interactions energy: -752.158 where: short stacking energy: -302.593 Base-Backbone interact. energy: -1.413 local terms energy: -344.673455 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1061.506064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.506064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.631329 (E_RNA) where: Base-Base interactions energy: -777.672 where: short stacking energy: -303.806 Base-Backbone interact. energy: -1.789 local terms energy: -295.170716 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: 13.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1003.398406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.398406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.955346 (E_RNA) where: Base-Base interactions energy: -742.645 where: short stacking energy: -276.495 Base-Backbone interact. energy: -0.828 local terms energy: -262.482368 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -78.456 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1290.744191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.744191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.693981 (E_RNA) where: Base-Base interactions energy: -904.452 where: short stacking energy: -378.221 Base-Backbone interact. energy: -0.154 local terms energy: -387.088631 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -82.797 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -110.388 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1281.374574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.374574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.179062 (E_RNA) where: Base-Base interactions energy: -907.021 where: short stacking energy: -380.831 Base-Backbone interact. energy: -0.600 local terms energy: -374.558059 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -77.136 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -113.805 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1234.238539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.238539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.943995 (E_RNA) where: Base-Base interactions energy: -869.506 where: short stacking energy: -370.601 Base-Backbone interact. energy: -0.519 local terms energy: -364.919209 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -80.320 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -110.916 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1206.451679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.451679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.648481 (E_RNA) where: Base-Base interactions energy: -852.678 where: short stacking energy: -342.398 Base-Backbone interact. energy: -0.694 local terms energy: -354.276730 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -77.549 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -99.636 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1217.288180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.288180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.311874 (E_RNA) where: Base-Base interactions energy: -883.072 where: short stacking energy: -352.177 Base-Backbone interact. energy: -0.592 local terms energy: -337.648361 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -104.422 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1176.040258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.040258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.507873 (E_RNA) where: Base-Base interactions energy: -829.630 where: short stacking energy: -341.210 Base-Backbone interact. energy: 0.138 local terms energy: -348.015320 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -105.005 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1086.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.288273 (E_RNA) where: Base-Base interactions energy: -774.441 where: short stacking energy: -303.012 Base-Backbone interact. energy: -2.154 local terms energy: -314.692372 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1050.914097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.914097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.050647 (E_RNA) where: Base-Base interactions energy: -764.921 where: short stacking energy: -303.947 Base-Backbone interact. energy: -1.163 local terms energy: -295.966950 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -88.987 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1065.833227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.833227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.346644 (E_RNA) where: Base-Base interactions energy: -779.941 where: short stacking energy: -299.297 Base-Backbone interact. energy: 1.730 local terms energy: -294.135905 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -992.857932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.857932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.966083 (E_RNA) where: Base-Base interactions energy: -737.991 where: short stacking energy: -277.019 Base-Backbone interact. energy: 0.360 local terms energy: -256.334629 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -44.923 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1293.682168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.682168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.054799 (E_RNA) where: Base-Base interactions energy: -902.319 where: short stacking energy: -385.017 Base-Backbone interact. energy: 0.462 local terms energy: -392.197073 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -120.581 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1274.131289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.131289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.844934 (E_RNA) where: Base-Base interactions energy: -893.254 where: short stacking energy: -373.290 Base-Backbone interact. energy: -0.707 local terms energy: -380.883299 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -113.858 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1246.879463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.879463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.461050 (E_RNA) where: Base-Base interactions energy: -870.222 where: short stacking energy: -363.069 Base-Backbone interact. energy: -0.996 local terms energy: -378.243420 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -115.415 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1221.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.670088 (E_RNA) where: Base-Base interactions energy: -858.732 where: short stacking energy: -354.859 Base-Backbone interact. energy: -0.167 local terms energy: -365.771483 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -102.392 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1200.454730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.454730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.711088 (E_RNA) where: Base-Base interactions energy: -880.136 where: short stacking energy: -352.174 Base-Backbone interact. energy: -0.155 local terms energy: -322.419961 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -100.354 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1189.898304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.898304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.730492 (E_RNA) where: Base-Base interactions energy: -840.194 where: short stacking energy: -328.411 Base-Backbone interact. energy: -1.524 local terms energy: -352.012651 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -93.115 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1085.905857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.905857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.630767 (E_RNA) where: Base-Base interactions energy: -771.287 where: short stacking energy: -302.279 Base-Backbone interact. energy: -0.598 local terms energy: -318.580197 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -70.216 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1094.697404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.697404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.240613 (E_RNA) where: Base-Base interactions energy: -789.336 where: short stacking energy: -311.998 Base-Backbone interact. energy: -1.202 local terms energy: -309.702117 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -98.771 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1046.169868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.169868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.328002 (E_RNA) where: Base-Base interactions energy: -755.661 where: short stacking energy: -298.501 Base-Backbone interact. energy: 1.308 local terms energy: -295.974970 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -84.682 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1015.580611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.684646 (E_RNA) where: Base-Base interactions energy: -731.161 where: short stacking energy: -295.519 Base-Backbone interact. energy: -1.781 local terms energy: -286.742505 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -78.833 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1304.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.154972 (E_RNA) where: Base-Base interactions energy: -920.222 where: short stacking energy: -401.457 Base-Backbone interact. energy: -0.888 local terms energy: -384.044707 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -60.052 tors. eta vs tors. theta energy: -113.288 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1257.304025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.304025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.733572 (E_RNA) where: Base-Base interactions energy: -885.292 where: short stacking energy: -381.298 Base-Backbone interact. energy: -0.537 local terms energy: -372.904536 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -81.991 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -112.642 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1235.008734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.008734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.273586 (E_RNA) where: Base-Base interactions energy: -865.118 where: short stacking energy: -359.460 Base-Backbone interact. energy: -1.428 local terms energy: -370.727670 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -70.705 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -109.938 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1228.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.445197 (E_RNA) where: Base-Base interactions energy: -875.514 where: short stacking energy: -350.987 Base-Backbone interact. energy: -1.089 local terms energy: -354.215921 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -81.210 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -105.711 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1188.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.655233 (E_RNA) where: Base-Base interactions energy: -859.587 where: short stacking energy: -357.999 Base-Backbone interact. energy: -1.074 local terms energy: -331.993827 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -105.955 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1181.795869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.795869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.708573 (E_RNA) where: Base-Base interactions energy: -846.020 where: short stacking energy: -347.640 Base-Backbone interact. energy: -0.899 local terms energy: -337.789319 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -104.340 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1072.529047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.529047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.367373 (E_RNA) where: Base-Base interactions energy: -771.008 where: short stacking energy: -293.688 Base-Backbone interact. energy: 5.135 local terms energy: -313.494875 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -85.762 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1080.706739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.706739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.995755 (E_RNA) where: Base-Base interactions energy: -760.899 where: short stacking energy: -304.966 Base-Backbone interact. energy: -1.700 local terms energy: -321.396501 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1047.343402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.343402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.628520 (E_RNA) where: Base-Base interactions energy: -753.065 where: short stacking energy: -291.136 Base-Backbone interact. energy: -0.632 local terms energy: -297.932025 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -67.912 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1004.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.187380 (E_RNA) where: Base-Base interactions energy: -744.895 where: short stacking energy: -286.963 Base-Backbone interact. energy: -1.841 local terms energy: -261.451337 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1320.458454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.458454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.513048 (E_RNA) where: Base-Base interactions energy: -923.416 where: short stacking energy: -399.512 Base-Backbone interact. energy: -1.093 local terms energy: -397.411341 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -79.998 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -117.471 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1282.441080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.441080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.401284 (E_RNA) where: Base-Base interactions energy: -890.380 where: short stacking energy: -383.566 Base-Backbone interact. energy: 0.971 local terms energy: -393.992742 where: bonds (distance) C4'-P energy: -69.247 bonds (distance) P-C4' energy: -74.618 flat angles C4'-P-C4' energy: -79.225 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -113.325 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: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1248.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.779187 (E_RNA) where: Base-Base interactions energy: -879.807 where: short stacking energy: -366.676 Base-Backbone interact. energy: 0.265 local terms energy: -369.237229 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -58.705 tors. eta vs tors. theta energy: -109.468 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1239.121015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.121015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.713240 (E_RNA) where: Base-Base interactions energy: -880.166 where: short stacking energy: -372.992 Base-Backbone interact. energy: -0.645 local terms energy: -361.902139 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -115.507 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1186.788070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.788070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.715417 (E_RNA) where: Base-Base interactions energy: -858.446 where: short stacking energy: -340.220 Base-Backbone interact. energy: -0.394 local terms energy: -329.875666 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -102.280 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1164.370141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.370141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.266426 (E_RNA) where: Base-Base interactions energy: -858.164 where: short stacking energy: -348.032 Base-Backbone interact. energy: -0.299 local terms energy: -308.803335 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -93.851 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1107.054840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.054840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.066956 (E_RNA) where: Base-Base interactions energy: -793.292 where: short stacking energy: -314.199 Base-Backbone interact. energy: -1.969 local terms energy: -316.806440 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -88.002 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1038.742295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.742295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.008924 (E_RNA) where: Base-Base interactions energy: -736.091 where: short stacking energy: -293.618 Base-Backbone interact. energy: -2.115 local terms energy: -302.803209 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -84.257 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1044.135981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.135981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.278284 (E_RNA) where: Base-Base interactions energy: -739.037 where: short stacking energy: -282.013 Base-Backbone interact. energy: 2.047 local terms energy: -308.287617 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1004.947954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.893497 (E_RNA) where: Base-Base interactions energy: -708.726 where: short stacking energy: -282.363 Base-Backbone interact. energy: -1.794 local terms energy: -301.374158 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -74.545 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1292.557491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.557491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.994660 (E_RNA) where: Base-Base interactions energy: -911.312 where: short stacking energy: -394.334 Base-Backbone interact. energy: -0.636 local terms energy: -381.046192 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -79.456 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -117.581 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1268.177732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.177732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.444838 (E_RNA) where: Base-Base interactions energy: -889.659 where: short stacking energy: -377.020 Base-Backbone interact. energy: -0.817 local terms energy: -378.969045 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -49.652 tors. eta vs tors. theta energy: -114.426 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1214.955478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.955478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.319423 (E_RNA) where: Base-Base interactions energy: -856.269 where: short stacking energy: -366.662 Base-Backbone interact. energy: -0.227 local terms energy: -359.823646 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -107.167 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1216.944821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.944821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.206403 (E_RNA) where: Base-Base interactions energy: -853.660 where: short stacking energy: -350.469 Base-Backbone interact. energy: 0.349 local terms energy: -367.984099 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1178.055845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.055845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.764732 (E_RNA) where: Base-Base interactions energy: -848.980 where: short stacking energy: -345.912 Base-Backbone interact. energy: -1.043 local terms energy: -329.741387 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -98.195 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1162.667310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.667310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.263014 (E_RNA) where: Base-Base interactions energy: -839.490 where: short stacking energy: -345.949 Base-Backbone interact. energy: -0.569 local terms energy: -323.203841 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -98.367 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1084.085422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.085422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.450747 (E_RNA) where: Base-Base interactions energy: -778.161 where: short stacking energy: -318.331 Base-Backbone interact. energy: 0.301 local terms energy: -308.591563 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -85.452 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1028.158645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.158645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.496291 (E_RNA) where: Base-Base interactions energy: -738.873 where: short stacking energy: -295.180 Base-Backbone interact. energy: -1.125 local terms energy: -290.497495 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -79.967 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: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1043.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.721997 (E_RNA) where: Base-Base interactions energy: -763.975 where: short stacking energy: -309.656 Base-Backbone interact. energy: -0.992 local terms energy: -286.755045 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -83.531 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1007.445284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.453412 (E_RNA) where: Base-Base interactions energy: -752.502 where: short stacking energy: -279.694 Base-Backbone interact. energy: 0.816 local terms energy: -259.767822 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -86.945 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1301.240430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.240430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.583992 (E_RNA) where: Base-Base interactions energy: -901.593 where: short stacking energy: -395.852 Base-Backbone interact. energy: -0.289 local terms energy: -400.048130 where: bonds (distance) C4'-P energy: -73.732 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1274.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.101397 (E_RNA) where: Base-Base interactions energy: -890.965 where: short stacking energy: -380.057 Base-Backbone interact. energy: -2.023 local terms energy: -382.113568 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -76.554 flat angles P-C4'-P energy: -55.807 tors. eta vs tors. theta energy: -115.375 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1252.866423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.866423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.270766 (E_RNA) where: Base-Base interactions energy: -895.470 where: short stacking energy: -352.413 Base-Backbone interact. energy: -0.224 local terms energy: -360.576989 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -100.773 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1226.129730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.129730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.611306 (E_RNA) where: Base-Base interactions energy: -859.035 where: short stacking energy: -355.196 Base-Backbone interact. energy: -0.741 local terms energy: -366.835295 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -108.555 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1206.861925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.861925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.523861 (E_RNA) where: Base-Base interactions energy: -855.649 where: short stacking energy: -358.765 Base-Backbone interact. energy: 1.044 local terms energy: -353.918319 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -105.313 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1153.161483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.161483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.015615 (E_RNA) where: Base-Base interactions energy: -828.468 where: short stacking energy: -337.442 Base-Backbone interact. energy: -0.817 local terms energy: -327.730301 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -104.712 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1101.446727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.446727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.428104 (E_RNA) where: Base-Base interactions energy: -773.555 where: short stacking energy: -290.195 Base-Backbone interact. energy: -2.390 local terms energy: -328.482647 where: bonds (distance) C4'-P energy: -59.294 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -86.507 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1023.369177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.369177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.105980 (E_RNA) where: Base-Base interactions energy: -736.323 where: short stacking energy: -279.400 Base-Backbone interact. energy: 0.588 local terms energy: -291.371259 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -79.404 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1046.069893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.069893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.974764 (E_RNA) where: Base-Base interactions energy: -763.479 where: short stacking energy: -304.671 Base-Backbone interact. energy: -1.557 local terms energy: -289.938593 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -68.459 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1031.988141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.988141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.850319 (E_RNA) where: Base-Base interactions energy: -723.656 where: short stacking energy: -283.921 Base-Backbone interact. energy: -1.582 local terms energy: -310.612367 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -71.933 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1293.832350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.832350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.918853 (E_RNA) where: Base-Base interactions energy: -903.205 where: short stacking energy: -389.099 Base-Backbone interact. energy: -0.896 local terms energy: -390.817670 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -74.443 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -118.523 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1262.889088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.889088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.650189 (E_RNA) where: Base-Base interactions energy: -881.025 where: short stacking energy: -376.653 Base-Backbone interact. energy: -2.086 local terms energy: -380.538613 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -112.819 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1248.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.406396 (E_RNA) where: Base-Base interactions energy: -869.942 where: short stacking energy: -358.642 Base-Backbone interact. energy: -0.231 local terms energy: -379.233040 where: bonds (distance) C4'-P energy: -77.361 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -105.911 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1241.694595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.694595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.973165 (E_RNA) where: Base-Base interactions energy: -886.033 where: short stacking energy: -369.870 Base-Backbone interact. energy: -0.849 local terms energy: -358.091235 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1175.057836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.057836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.573868 (E_RNA) where: Base-Base interactions energy: -836.255 where: short stacking energy: -355.999 Base-Backbone interact. energy: -0.578 local terms energy: -338.741278 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -100.949 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1158.821675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.821675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.490519 (E_RNA) where: Base-Base interactions energy: -816.937 where: short stacking energy: -321.041 Base-Backbone interact. energy: 1.747 local terms energy: -344.300076 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -98.190 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1073.735876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.735876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.575000 (E_RNA) where: Base-Base interactions energy: -763.442 where: short stacking energy: -321.735 Base-Backbone interact. energy: -0.909 local terms energy: -315.223780 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -70.340 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1067.625117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.625117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.377798 (E_RNA) where: Base-Base interactions energy: -785.394 where: short stacking energy: -305.188 Base-Backbone interact. energy: 2.241 local terms energy: -289.224758 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -87.531 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1046.850511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.850511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.358608 (E_RNA) where: Base-Base interactions energy: -740.010 where: short stacking energy: -286.504 Base-Backbone interact. energy: 7.631 local terms energy: -319.979847 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -81.163 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1020.053345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.053345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.208070 (E_RNA) where: Base-Base interactions energy: -745.638 where: short stacking energy: -278.311 Base-Backbone interact. energy: 0.583 local terms energy: -277.152601 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1286.940272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.940272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.758592 (E_RNA) where: Base-Base interactions energy: -897.493 where: short stacking energy: -375.877 Base-Backbone interact. energy: -1.382 local terms energy: -392.883829 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -71.950 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -113.935 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1287.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.451217 (E_RNA) where: Base-Base interactions energy: -909.672 where: short stacking energy: -382.317 Base-Backbone interact. energy: -0.323 local terms energy: -377.455798 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -68.225 flat angles C4'-P-C4' energy: -74.190 flat angles P-C4'-P energy: -61.162 tors. eta vs tors. theta energy: -108.573 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1244.338675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.338675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.733669 (E_RNA) where: Base-Base interactions energy: -874.373 where: short stacking energy: -361.075 Base-Backbone interact. energy: -0.864 local terms energy: -371.497567 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -109.145 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1219.837031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.837031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.496673 (E_RNA) where: Base-Base interactions energy: -852.210 where: short stacking energy: -344.468 Base-Backbone interact. energy: -1.652 local terms energy: -366.634417 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -72.563 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -106.904 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1178.727303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.727303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.634890 (E_RNA) where: Base-Base interactions energy: -845.960 where: short stacking energy: -347.533 Base-Backbone interact. energy: 2.337 local terms energy: -336.012196 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -101.674 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1170.264560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.541851 (E_RNA) where: Base-Base interactions energy: -827.251 where: short stacking energy: -347.396 Base-Backbone interact. energy: -0.568 local terms energy: -343.722895 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -102.531 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1101.240949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.240949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.009681 (E_RNA) where: Base-Base interactions energy: -780.868 where: short stacking energy: -321.462 Base-Backbone interact. energy: 1.582 local terms energy: -323.723008 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -90.685 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: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1051.272820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.272820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.688131 (E_RNA) where: Base-Base interactions energy: -759.947 where: short stacking energy: -287.904 Base-Backbone interact. energy: 2.335 local terms energy: -300.075672 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -94.822 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1016.773571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.773571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.288120 (E_RNA) where: Base-Base interactions energy: -741.420 where: short stacking energy: -287.154 Base-Backbone interact. energy: -2.012 local terms energy: -276.856404 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -74.339 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -996.341436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.341436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.399119 (E_RNA) where: Base-Base interactions energy: -708.013 where: short stacking energy: -287.348 Base-Backbone interact. energy: 0.569 local terms energy: -291.955570 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1286.587791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.587791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.444980 (E_RNA) where: Base-Base interactions energy: -921.513 where: short stacking energy: -375.367 Base-Backbone interact. energy: -0.629 local terms energy: -368.303272 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -59.428 tors. eta vs tors. theta energy: -110.562 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1276.860234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.860234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.850141 (E_RNA) where: Base-Base interactions energy: -904.377 where: short stacking energy: -376.146 Base-Backbone interact. energy: -0.872 local terms energy: -372.600592 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -113.649 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1265.318965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.318965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.313998 (E_RNA) where: Base-Base interactions energy: -910.256 where: short stacking energy: -377.002 Base-Backbone interact. energy: -1.435 local terms energy: -355.622591 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -106.228 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1220.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.486156 (E_RNA) where: Base-Base interactions energy: -877.986 where: short stacking energy: -352.213 Base-Backbone interact. energy: -0.061 local terms energy: -343.438994 where: bonds (distance) C4'-P energy: -59.897 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -74.972 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -97.282 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1188.666891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.666891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.426133 (E_RNA) where: Base-Base interactions energy: -845.167 where: short stacking energy: -363.669 Base-Backbone interact. energy: 0.659 local terms energy: -346.918303 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -110.436 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1163.302490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.302490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.785476 (E_RNA) where: Base-Base interactions energy: -826.509 where: short stacking energy: -331.524 Base-Backbone interact. energy: -0.441 local terms energy: -337.835579 where: bonds (distance) C4'-P energy: -67.271 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -103.333 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1104.471751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.471751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.197370 (E_RNA) where: Base-Base interactions energy: -780.437 where: short stacking energy: -327.098 Base-Backbone interact. energy: 0.731 local terms energy: -334.491653 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -95.894 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1049.018817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.018817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.242336 (E_RNA) where: Base-Base interactions energy: -755.357 where: short stacking energy: -295.851 Base-Backbone interact. energy: -1.749 local terms energy: -295.136231 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: 3.224 (S_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: 289 Temperature: 1.300000 Total energy: -1031.214798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.214798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.748664 (E_RNA) where: Base-Base interactions energy: -761.439 where: short stacking energy: -288.094 Base-Backbone interact. energy: -0.223 local terms energy: -276.086368 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1012.654235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.654235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.026784 (E_RNA) where: Base-Base interactions energy: -735.513 where: short stacking energy: -267.999 Base-Backbone interact. energy: -0.709 local terms energy: -282.804920 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -86.211 Dist. restrs. and SS energy: 6.373 (S_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: 290 Temperature: 0.900000 Total energy: -1279.940512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.940512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.935570 (E_RNA) where: Base-Base interactions energy: -898.753 where: short stacking energy: -372.584 Base-Backbone interact. energy: -0.293 local terms energy: -383.889571 where: bonds (distance) C4'-P energy: -71.580 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -111.866 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: 290 Temperature: 0.950000 Total energy: -1277.774484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.774484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.416018 (E_RNA) where: Base-Base interactions energy: -913.295 where: short stacking energy: -367.453 Base-Backbone interact. energy: -0.363 local terms energy: -367.758153 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -107.163 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1251.442105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.442105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.081429 (E_RNA) where: Base-Base interactions energy: -886.774 where: short stacking energy: -376.930 Base-Backbone interact. energy: -0.208 local terms energy: -366.099399 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -80.997 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -111.074 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1227.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.660397 (E_RNA) where: Base-Base interactions energy: -882.872 where: short stacking energy: -372.813 Base-Backbone interact. energy: -0.541 local terms energy: -347.246546 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -66.197 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -99.949 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1172.715113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.715113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.731251 (E_RNA) where: Base-Base interactions energy: -840.222 where: short stacking energy: -339.813 Base-Backbone interact. energy: -0.773 local terms energy: -333.736629 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1165.958249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.958249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.439998 (E_RNA) where: Base-Base interactions energy: -828.890 where: short stacking energy: -335.138 Base-Backbone interact. energy: -0.835 local terms energy: -339.715430 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -95.455 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1066.785404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.785404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.076757 (E_RNA) where: Base-Base interactions energy: -762.547 where: short stacking energy: -290.260 Base-Backbone interact. energy: 2.632 local terms energy: -312.161919 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -77.658 Dist. restrs. and SS energy: 5.291 (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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1069.861442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.861442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.850830 (E_RNA) where: Base-Base interactions energy: -763.421 where: short stacking energy: -295.106 Base-Backbone interact. energy: -0.811 local terms energy: -310.619264 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -90.793 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1032.291110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.291110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.234731 (E_RNA) where: Base-Base interactions energy: -737.699 where: short stacking energy: -284.552 Base-Backbone interact. energy: -1.467 local terms energy: -298.068166 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1015.085210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.085210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.491587 (E_RNA) where: Base-Base interactions energy: -751.387 where: short stacking energy: -281.168 Base-Backbone interact. energy: -2.075 local terms energy: -267.028888 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: 5.406 (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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1288.713608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.713608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.578373 (E_RNA) where: Base-Base interactions energy: -905.165 where: short stacking energy: -380.814 Base-Backbone interact. energy: -0.090 local terms energy: -386.323048 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -85.176 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -111.739 Dist. restrs. and SS energy: 2.865 (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: 291 Temperature: 0.950000 Total energy: -1287.071362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.071362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.236656 (E_RNA) where: Base-Base interactions energy: -906.190 where: short stacking energy: -380.368 Base-Backbone interact. energy: -0.900 local terms energy: -383.146156 where: bonds (distance) C4'-P energy: -74.040 bonds (distance) P-C4' energy: -69.873 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -109.482 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1232.025591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.025591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.658330 (E_RNA) where: Base-Base interactions energy: -872.212 where: short stacking energy: -373.096 Base-Backbone interact. energy: -0.343 local terms energy: -360.103402 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -104.818 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1222.322794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.322794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.982905 (E_RNA) where: Base-Base interactions energy: -864.763 where: short stacking energy: -362.167 Base-Backbone interact. energy: 0.764 local terms energy: -360.983264 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -106.483 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1182.423551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.423551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.422923 (E_RNA) where: Base-Base interactions energy: -849.445 where: short stacking energy: -336.686 Base-Backbone interact. energy: -0.608 local terms energy: -335.370057 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: 2.999 (S_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: 291 Temperature: 1.150000 Total energy: -1158.450128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.450128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.551070 (E_RNA) where: Base-Base interactions energy: -833.392 where: short stacking energy: -335.761 Base-Backbone interact. energy: -0.244 local terms energy: -327.914844 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -69.730 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -91.026 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1075.393614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.393614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.363818 (E_RNA) where: Base-Base interactions energy: -775.774 where: short stacking energy: -312.192 Base-Backbone interact. energy: 1.371 local terms energy: -305.961100 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -73.208 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 4.970 (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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1063.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.476044 (E_RNA) where: Base-Base interactions energy: -766.437 where: short stacking energy: -292.772 Base-Backbone interact. energy: -0.829 local terms energy: -302.210086 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -80.505 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1048.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.613994 (E_RNA) where: Base-Base interactions energy: -748.791 where: short stacking energy: -297.987 Base-Backbone interact. energy: 3.065 local terms energy: -309.887430 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1031.633280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.633280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.668295 (E_RNA) where: Base-Base interactions energy: -762.544 where: short stacking energy: -289.070 Base-Backbone interact. energy: 8.185 local terms energy: -282.309858 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1302.578517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.578517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.130992 (E_RNA) where: Base-Base interactions energy: -908.488 where: short stacking energy: -368.604 Base-Backbone interact. energy: -0.754 local terms energy: -395.888581 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -75.875 flat angles C4'-P-C4' energy: -78.690 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -109.191 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1269.401576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.401576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.918769 (E_RNA) where: Base-Base interactions energy: -895.874 where: short stacking energy: -378.634 Base-Backbone interact. energy: -0.222 local terms energy: -377.823111 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -80.134 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -116.066 Dist. restrs. and SS energy: 4.517 (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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1253.338275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.338275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.976556 (E_RNA) where: Base-Base interactions energy: -887.336 where: short stacking energy: -377.125 Base-Backbone interact. energy: -0.413 local terms energy: -366.227037 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -112.708 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1234.602981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.602981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.307175 (E_RNA) where: Base-Base interactions energy: -885.407 where: short stacking energy: -354.020 Base-Backbone interact. energy: -3.745 local terms energy: -349.155608 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -68.926 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -111.879 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1211.453787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.453787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.962865 (E_RNA) where: Base-Base interactions energy: -873.777 where: short stacking energy: -353.807 Base-Backbone interact. energy: 0.288 local terms energy: -340.473465 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -53.446 tors. eta vs tors. theta energy: -106.835 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1153.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.376185 (E_RNA) where: Base-Base interactions energy: -835.643 where: short stacking energy: -340.282 Base-Backbone interact. energy: -0.984 local terms energy: -317.749961 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -97.988 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1054.977168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.977168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.869463 (E_RNA) where: Base-Base interactions energy: -753.941 where: short stacking energy: -280.167 Base-Backbone interact. energy: -1.004 local terms energy: -302.925149 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -68.610 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -82.011 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1063.238007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.238007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.406669 (E_RNA) where: Base-Base interactions energy: -753.808 where: short stacking energy: -299.634 Base-Backbone interact. energy: 0.581 local terms energy: -313.179257 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -83.424 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1029.655855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.655855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.183141 (E_RNA) where: Base-Base interactions energy: -751.271 where: short stacking energy: -296.595 Base-Backbone interact. energy: -1.695 local terms energy: -280.216978 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -84.009 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -966.521018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.521018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.275544 (E_RNA) where: Base-Base interactions energy: -701.136 where: short stacking energy: -260.575 Base-Backbone interact. energy: -1.013 local terms energy: -269.126687 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -67.402 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1292.254023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.254023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.911121 (E_RNA) where: Base-Base interactions energy: -916.464 where: short stacking energy: -374.127 Base-Backbone interact. energy: -1.870 local terms energy: -376.577029 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -112.697 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1271.201386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.201386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.456943 (E_RNA) where: Base-Base interactions energy: -899.175 where: short stacking energy: -358.743 Base-Backbone interact. energy: -0.597 local terms energy: -375.684977 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: -108.666 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1228.054391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.054391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.798002 (E_RNA) where: Base-Base interactions energy: -866.881 where: short stacking energy: -366.041 Base-Backbone interact. energy: -2.246 local terms energy: -359.671076 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -105.450 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1217.817085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.817085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.287932 (E_RNA) where: Base-Base interactions energy: -866.580 where: short stacking energy: -354.530 Base-Backbone interact. energy: -0.999 local terms energy: -350.709121 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -98.374 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1188.778225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.778225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.077595 (E_RNA) where: Base-Base interactions energy: -844.515 where: short stacking energy: -350.057 Base-Backbone interact. energy: -0.215 local terms energy: -347.347145 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -79.385 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -102.105 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1154.502958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.502958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.916794 (E_RNA) where: Base-Base interactions energy: -808.825 where: short stacking energy: -328.910 Base-Backbone interact. energy: -0.971 local terms energy: -346.120830 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -97.249 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1035.809942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.809942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.217039 (E_RNA) where: Base-Base interactions energy: -756.500 where: short stacking energy: -284.206 Base-Backbone interact. energy: -0.498 local terms energy: -285.219276 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1080.831974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.831974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.548083 (E_RNA) where: Base-Base interactions energy: -788.103 where: short stacking energy: -314.809 Base-Backbone interact. energy: 2.388 local terms energy: -299.833731 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: 4.716 (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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -992.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.523902 (E_RNA) where: Base-Base interactions energy: -698.425 where: short stacking energy: -268.728 Base-Backbone interact. energy: 2.772 local terms energy: -301.870313 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -76.996 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -972.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.290178 (E_RNA) where: Base-Base interactions energy: -693.952 where: short stacking energy: -257.219 Base-Backbone interact. energy: -1.261 local terms energy: -283.651868 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1288.967407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.967407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.688303 (E_RNA) where: Base-Base interactions energy: -910.765 where: short stacking energy: -378.435 Base-Backbone interact. energy: -0.259 local terms energy: -381.664206 where: bonds (distance) C4'-P energy: -71.538 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -113.354 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1267.345517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.345517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.078082 (E_RNA) where: Base-Base interactions energy: -900.068 where: short stacking energy: -374.991 Base-Backbone interact. energy: -0.796 local terms energy: -368.213518 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -73.829 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -112.311 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1236.592224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.592224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.484278 (E_RNA) where: Base-Base interactions energy: -865.485 where: short stacking energy: -369.521 Base-Backbone interact. energy: -0.751 local terms energy: -371.248868 where: bonds (distance) C4'-P energy: -66.850 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -112.758 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1207.519131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.607008 (E_RNA) where: Base-Base interactions energy: -850.356 where: short stacking energy: -358.355 Base-Backbone interact. energy: -0.051 local terms energy: -359.199932 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -78.342 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1204.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.493192 (E_RNA) where: Base-Base interactions energy: -851.793 where: short stacking energy: -352.074 Base-Backbone interact. energy: 5.972 local terms energy: -361.672043 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -71.898 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -104.618 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1177.422655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.422655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.081196 (E_RNA) where: Base-Base interactions energy: -836.786 where: short stacking energy: -327.940 Base-Backbone interact. energy: 0.096 local terms energy: -343.391842 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -70.020 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -93.285 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1093.575396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.575396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.154059 (E_RNA) where: Base-Base interactions energy: -787.804 where: short stacking energy: -313.396 Base-Backbone interact. energy: 1.269 local terms energy: -310.618863 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -52.004 tors. eta vs tors. theta energy: -88.414 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1028.562578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.562578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.933889 (E_RNA) where: Base-Base interactions energy: -720.647 where: short stacking energy: -276.795 Base-Backbone interact. energy: 0.792 local terms energy: -313.079056 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -76.678 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1016.517124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.517124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.647080 (E_RNA) where: Base-Base interactions energy: -738.194 where: short stacking energy: -287.620 Base-Backbone interact. energy: -0.278 local terms energy: -285.175651 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -82.578 Dist. restrs. and SS energy: 7.130 (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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1003.205257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.205257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.054169 (E_RNA) where: Base-Base interactions energy: -717.535 where: short stacking energy: -264.190 Base-Backbone interact. energy: -2.063 local terms energy: -286.457054 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1296.577219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.577219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.429522 (E_RNA) where: Base-Base interactions energy: -904.544 where: short stacking energy: -391.503 Base-Backbone interact. energy: 1.116 local terms energy: -397.001248 where: bonds (distance) C4'-P energy: -75.602 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -82.473 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -116.516 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1253.794300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.794300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.246577 (E_RNA) where: Base-Base interactions energy: -891.490 where: short stacking energy: -375.861 Base-Backbone interact. energy: -1.595 local terms energy: -361.162034 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -113.508 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1249.872450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.872450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.074920 (E_RNA) where: Base-Base interactions energy: -871.249 where: short stacking energy: -365.520 Base-Backbone interact. energy: 0.502 local terms energy: -381.327964 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -74.468 flat angles C4'-P-C4' energy: -75.584 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -105.180 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: 295 Temperature: 1.050000 Total energy: -1207.900162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.900162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.181873 (E_RNA) where: Base-Base interactions energy: -842.788 where: short stacking energy: -351.579 Base-Backbone interact. energy: -0.692 local terms energy: -365.701573 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -107.820 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1184.559920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.559920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.822213 (E_RNA) where: Base-Base interactions energy: -842.233 where: short stacking energy: -353.099 Base-Backbone interact. energy: -1.525 local terms energy: -342.064363 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -103.726 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1188.481969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.481969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.658213 (E_RNA) where: Base-Base interactions energy: -846.243 where: short stacking energy: -350.226 Base-Backbone interact. energy: 0.391 local terms energy: -345.806027 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -72.151 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -104.050 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1106.181778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.181778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.409062 (E_RNA) where: Base-Base interactions energy: -785.437 where: short stacking energy: -309.189 Base-Backbone interact. energy: 0.138 local terms energy: -327.109624 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -81.768 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1048.619801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.619801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.993236 (E_RNA) where: Base-Base interactions energy: -758.746 where: short stacking energy: -292.225 Base-Backbone interact. energy: -1.264 local terms energy: -295.983530 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -75.521 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1010.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.281965 (E_RNA) where: Base-Base interactions energy: -742.398 where: short stacking energy: -291.798 Base-Backbone interact. energy: -1.438 local terms energy: -270.446448 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -68.985 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -990.496780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.496780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.299925 (E_RNA) where: Base-Base interactions energy: -707.102 where: short stacking energy: -278.383 Base-Backbone interact. energy: 3.017 local terms energy: -290.214822 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -76.941 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1292.755709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.755709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.641892 (E_RNA) where: Base-Base interactions energy: -911.000 where: short stacking energy: -390.350 Base-Backbone interact. energy: -1.382 local terms energy: -381.259717 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -71.298 flat angles C4'-P-C4' energy: -79.778 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -112.760 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1250.986989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.986989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.906066 (E_RNA) where: Base-Base interactions energy: -862.008 where: short stacking energy: -354.680 Base-Backbone interact. energy: -0.326 local terms energy: -390.572494 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -76.054 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -109.152 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1243.768312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.768312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.303170 (E_RNA) where: Base-Base interactions energy: -896.752 where: short stacking energy: -370.507 Base-Backbone interact. energy: -2.613 local terms energy: -346.938004 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -110.644 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1210.743586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.743586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.920455 (E_RNA) where: Base-Base interactions energy: -850.207 where: short stacking energy: -348.389 Base-Backbone interact. energy: -0.858 local terms energy: -360.856126 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -103.908 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1180.556649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.556649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.633082 (E_RNA) where: Base-Base interactions energy: -849.611 where: short stacking energy: -343.832 Base-Backbone interact. energy: 7.546 local terms energy: -339.567991 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -70.910 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1194.049059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.049059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.365296 (E_RNA) where: Base-Base interactions energy: -837.710 where: short stacking energy: -338.861 Base-Backbone interact. energy: -0.572 local terms energy: -358.083127 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -104.012 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1032.074586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.074586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.198279 (E_RNA) where: Base-Base interactions energy: -713.324 where: short stacking energy: -282.915 Base-Backbone interact. energy: 0.184 local terms energy: -324.058218 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -72.390 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -86.588 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1094.556232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.556232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.021197 (E_RNA) where: Base-Base interactions energy: -773.555 where: short stacking energy: -320.048 Base-Backbone interact. energy: 0.471 local terms energy: -325.937483 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -74.264 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -91.546 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1050.791047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.791047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.965579 (E_RNA) where: Base-Base interactions energy: -755.532 where: short stacking energy: -292.035 Base-Backbone interact. energy: -0.126 local terms energy: -297.307830 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -81.961 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1004.349621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.349621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.236556 (E_RNA) where: Base-Base interactions energy: -735.411 where: short stacking energy: -279.342 Base-Backbone interact. energy: -1.655 local terms energy: -271.170244 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -76.771 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1294.348840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.348840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.721182 (E_RNA) where: Base-Base interactions energy: -911.966 where: short stacking energy: -384.210 Base-Backbone interact. energy: -0.636 local terms energy: -382.118906 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -75.208 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -119.045 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1267.776488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.776488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.331507 (E_RNA) where: Base-Base interactions energy: -898.791 where: short stacking energy: -367.994 Base-Backbone interact. energy: -0.437 local terms energy: -371.103031 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -59.394 tors. eta vs tors. theta energy: -103.363 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1251.026807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.026807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.642021 (E_RNA) where: Base-Base interactions energy: -889.515 where: short stacking energy: -357.717 Base-Backbone interact. energy: -0.552 local terms energy: -365.574911 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -102.303 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1197.446402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.446402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.447369 (E_RNA) where: Base-Base interactions energy: -846.497 where: short stacking energy: -353.542 Base-Backbone interact. energy: -0.584 local terms energy: -351.365952 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -100.208 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1216.720404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.720404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.741172 (E_RNA) where: Base-Base interactions energy: -872.733 where: short stacking energy: -365.407 Base-Backbone interact. energy: -0.525 local terms energy: -344.482870 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -106.657 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1186.204165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.204165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.569373 (E_RNA) where: Base-Base interactions energy: -827.192 where: short stacking energy: -343.742 Base-Backbone interact. energy: -1.220 local terms energy: -359.157479 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -103.601 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1077.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.049145 (E_RNA) where: Base-Base interactions energy: -771.284 where: short stacking energy: -314.838 Base-Backbone interact. energy: 0.486 local terms energy: -311.251233 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -86.332 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1055.079154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.079154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.544297 (E_RNA) where: Base-Base interactions energy: -772.959 where: short stacking energy: -311.546 Base-Backbone interact. energy: 1.185 local terms energy: -286.770501 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -81.427 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1060.589277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.589277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.606334 (E_RNA) where: Base-Base interactions energy: -769.110 where: short stacking energy: -308.714 Base-Backbone interact. energy: 2.189 local terms energy: -296.685649 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -84.468 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -999.655683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.655683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.383702 (E_RNA) where: Base-Base interactions energy: -717.948 where: short stacking energy: -265.821 Base-Backbone interact. energy: -3.461 local terms energy: -283.974414 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -82.301 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1291.027486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.027486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.103788 (E_RNA) where: Base-Base interactions energy: -917.937 where: short stacking energy: -395.863 Base-Backbone interact. energy: -0.334 local terms energy: -375.832608 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -71.085 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1275.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.406314 (E_RNA) where: Base-Base interactions energy: -887.970 where: short stacking energy: -390.300 Base-Backbone interact. energy: -2.890 local terms energy: -385.546078 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -72.906 flat angles C4'-P-C4' energy: -73.730 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -117.323 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1238.105807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.105807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.341537 (E_RNA) where: Base-Base interactions energy: -888.673 where: short stacking energy: -364.559 Base-Backbone interact. energy: -1.795 local terms energy: -350.873445 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -103.749 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: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1214.250586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.250586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.865701 (E_RNA) where: Base-Base interactions energy: -860.208 where: short stacking energy: -367.948 Base-Backbone interact. energy: 4.774 local terms energy: -359.653592 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -113.727 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1187.039366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.039366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.852235 (E_RNA) where: Base-Base interactions energy: -846.437 where: short stacking energy: -342.624 Base-Backbone interact. energy: -0.510 local terms energy: -340.904668 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -107.017 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1157.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.676139 (E_RNA) where: Base-Base interactions energy: -840.571 where: short stacking energy: -346.292 Base-Backbone interact. energy: -1.548 local terms energy: -316.556976 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -101.354 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1062.610979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.610979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.862109 (E_RNA) where: Base-Base interactions energy: -762.041 where: short stacking energy: -305.151 Base-Backbone interact. energy: -1.972 local terms energy: -304.849236 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -94.336 Dist. restrs. and SS energy: 6.251 (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: 298 Temperature: 1.250000 Total energy: -1025.058208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.058208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.839220 (E_RNA) where: Base-Base interactions energy: -734.978 where: short stacking energy: -276.226 Base-Backbone interact. energy: -0.669 local terms energy: -292.191778 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1051.440521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.440521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.963074 (E_RNA) where: Base-Base interactions energy: -761.137 where: short stacking energy: -291.938 Base-Backbone interact. energy: -1.160 local terms energy: -290.666666 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -67.875 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -89.317 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: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1008.265792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.265792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.815332 (E_RNA) where: Base-Base interactions energy: -729.226 where: short stacking energy: -285.090 Base-Backbone interact. energy: -0.242 local terms energy: -287.347424 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -76.166 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1303.446440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.446440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.115677 (E_RNA) where: Base-Base interactions energy: -904.584 where: short stacking energy: -401.848 Base-Backbone interact. energy: -0.599 local terms energy: -399.932168 where: bonds (distance) C4'-P energy: -65.257 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -85.575 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -115.596 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1272.840582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.840582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.339319 (E_RNA) where: Base-Base interactions energy: -887.333 where: short stacking energy: -384.953 Base-Backbone interact. energy: 0.182 local terms energy: -386.187942 where: bonds (distance) C4'-P energy: -68.521 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -112.759 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1242.733425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.733425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.615714 (E_RNA) where: Base-Base interactions energy: -895.287 where: short stacking energy: -354.288 Base-Backbone interact. energy: -0.892 local terms energy: -349.436723 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -101.672 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1223.733418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.733418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.631223 (E_RNA) where: Base-Base interactions energy: -846.417 where: short stacking energy: -363.610 Base-Backbone interact. energy: -1.037 local terms energy: -377.177673 where: bonds (distance) C4'-P energy: -65.833 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -60.502 tors. eta vs tors. theta energy: -104.912 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1196.343514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.343514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.975298 (E_RNA) where: Base-Base interactions energy: -863.201 where: short stacking energy: -357.250 Base-Backbone interact. energy: -0.821 local terms energy: -335.952707 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -99.383 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1167.983469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.983469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.735522 (E_RNA) where: Base-Base interactions energy: -837.979 where: short stacking energy: -348.489 Base-Backbone interact. energy: 0.569 local terms energy: -331.325973 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -107.557 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1087.397507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.614689 (E_RNA) where: Base-Base interactions energy: -794.621 where: short stacking energy: -323.399 Base-Backbone interact. energy: -0.004 local terms energy: -295.989895 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -83.957 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1073.073878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.073878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.498557 (E_RNA) where: Base-Base interactions energy: -776.687 where: short stacking energy: -310.755 Base-Backbone interact. energy: -0.778 local terms energy: -300.033351 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: 4.425 (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: 299 Temperature: 1.300000 Total energy: -1029.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.009570 (E_RNA) where: Base-Base interactions energy: -734.484 where: short stacking energy: -288.239 Base-Backbone interact. energy: -1.300 local terms energy: -298.225356 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -994.655581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.655581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.804438 (E_RNA) where: Base-Base interactions energy: -710.823 where: short stacking energy: -284.137 Base-Backbone interact. energy: 0.083 local terms energy: -292.065377 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1294.362967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.441762 (E_RNA) where: Base-Base interactions energy: -894.419 where: short stacking energy: -378.914 Base-Backbone interact. energy: -0.123 local terms energy: -402.899067 where: bonds (distance) C4'-P energy: -73.849 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -118.108 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1281.545405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.545405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.882614 (E_RNA) where: Base-Base interactions energy: -913.964 where: short stacking energy: -394.657 Base-Backbone interact. energy: -0.569 local terms energy: -367.349732 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1260.659405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.659405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.632669 (E_RNA) where: Base-Base interactions energy: -895.462 where: short stacking energy: -367.660 Base-Backbone interact. energy: -2.307 local terms energy: -365.863825 where: bonds (distance) C4'-P energy: -67.061 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -102.339 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1206.004810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.004810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.612977 (E_RNA) where: Base-Base interactions energy: -858.951 where: short stacking energy: -335.106 Base-Backbone interact. energy: -0.365 local terms energy: -347.296682 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -100.732 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1185.697597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.669289 (E_RNA) where: Base-Base interactions energy: -851.781 where: short stacking energy: -352.922 Base-Backbone interact. energy: -0.967 local terms energy: -333.921289 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -105.468 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1164.416402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.416402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.327344 (E_RNA) where: Base-Base interactions energy: -839.548 where: short stacking energy: -316.542 Base-Backbone interact. energy: -1.221 local terms energy: -326.558391 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1096.278882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.278882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.048841 (E_RNA) where: Base-Base interactions energy: -786.293 where: short stacking energy: -320.096 Base-Backbone interact. energy: 0.658 local terms energy: -314.413830 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -90.541 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1078.667372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.667372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.492303 (E_RNA) where: Base-Base interactions energy: -775.699 where: short stacking energy: -304.235 Base-Backbone interact. energy: -2.358 local terms energy: -304.435236 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1028.683715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.683715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.366211 (E_RNA) where: Base-Base interactions energy: -747.785 where: short stacking energy: -290.702 Base-Backbone interact. energy: -2.229 local terms energy: -283.351597 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 4.682 (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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -990.906443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.906443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.548221 (E_RNA) where: Base-Base interactions energy: -737.375 where: short stacking energy: -277.164 Base-Backbone interact. energy: 2.733 local terms energy: -258.906358 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -67.651 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1298.460859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.460859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.978450 (E_RNA) where: Base-Base interactions energy: -906.656 where: short stacking energy: -388.568 Base-Backbone interact. energy: -0.610 local terms energy: -391.712106 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -72.832 flat angles C4'-P-C4' energy: -80.275 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -121.106 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1292.266851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.266851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.547216 (E_RNA) where: Base-Base interactions energy: -922.241 where: short stacking energy: -395.154 Base-Backbone interact. energy: -0.767 local terms energy: -369.540033 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -117.472 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1249.161543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.161543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.613200 (E_RNA) where: Base-Base interactions energy: -876.357 where: short stacking energy: -373.817 Base-Backbone interact. energy: -1.367 local terms energy: -374.889535 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -109.673 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1214.030226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.030226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.831714 (E_RNA) where: Base-Base interactions energy: -852.060 where: short stacking energy: -356.036 Base-Backbone interact. energy: -1.748 local terms energy: -361.023525 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -110.146 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1228.055297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.055297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.595587 (E_RNA) where: Base-Base interactions energy: -864.115 where: short stacking energy: -364.829 Base-Backbone interact. energy: 0.733 local terms energy: -365.213844 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -55.857 tors. eta vs tors. theta energy: -111.016 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1101.462951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.462951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.538792 (E_RNA) where: Base-Base interactions energy: -789.696 where: short stacking energy: -306.249 Base-Backbone interact. energy: -0.099 local terms energy: -316.743500 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -71.720 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1141.145573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.145573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.476914 (E_RNA) where: Base-Base interactions energy: -814.272 where: short stacking energy: -335.545 Base-Backbone interact. energy: -0.876 local terms energy: -327.328969 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -101.639 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1074.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.599763 (E_RNA) where: Base-Base interactions energy: -762.482 where: short stacking energy: -304.345 Base-Backbone interact. energy: 0.683 local terms energy: -322.800828 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 10.228 (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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1032.599050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.599050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.357687 (E_RNA) where: Base-Base interactions energy: -736.414 where: short stacking energy: -294.615 Base-Backbone interact. energy: -1.042 local terms energy: -297.901856 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -87.970 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1035.857714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.857714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.914808 (E_RNA) where: Base-Base interactions energy: -744.823 where: short stacking energy: -294.371 Base-Backbone interact. energy: -1.975 local terms energy: -294.117396 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -87.890 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1306.270173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.270173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.444152 (E_RNA) where: Base-Base interactions energy: -917.973 where: short stacking energy: -395.658 Base-Backbone interact. energy: -0.403 local terms energy: -389.068137 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -71.886 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -115.063 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1270.729983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.729983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.360189 (E_RNA) where: Base-Base interactions energy: -906.659 where: short stacking energy: -372.302 Base-Backbone interact. energy: -0.531 local terms energy: -365.170264 where: bonds (distance) C4'-P energy: -68.634 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -113.625 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1244.032268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.032268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.999456 (E_RNA) where: Base-Base interactions energy: -874.857 where: short stacking energy: -356.142 Base-Backbone interact. energy: -0.207 local terms energy: -371.935758 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -109.344 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1222.315678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.315678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.091047 (E_RNA) where: Base-Base interactions energy: -873.553 where: short stacking energy: -354.623 Base-Backbone interact. energy: -0.076 local terms energy: -349.584819 where: bonds (distance) C4'-P energy: -68.304 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -105.492 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1196.508441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.508441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.705529 (E_RNA) where: Base-Base interactions energy: -843.925 where: short stacking energy: -345.647 Base-Backbone interact. energy: -0.252 local terms energy: -353.529246 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -71.709 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -105.586 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1116.347903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.347903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.393484 (E_RNA) where: Base-Base interactions energy: -800.717 where: short stacking energy: -318.613 Base-Backbone interact. energy: -0.937 local terms energy: -320.739478 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -94.328 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1144.565941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.565941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.833147 (E_RNA) where: Base-Base interactions energy: -827.551 where: short stacking energy: -352.067 Base-Backbone interact. energy: -0.431 local terms energy: -318.850742 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -97.004 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1065.310431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.310431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.848732 (E_RNA) where: Base-Base interactions energy: -766.630 where: short stacking energy: -291.623 Base-Backbone interact. energy: -0.083 local terms energy: -309.135638 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -80.984 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1038.165954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.165954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.947120 (E_RNA) where: Base-Base interactions energy: -757.826 where: short stacking energy: -285.936 Base-Backbone interact. energy: 0.045 local terms energy: -285.165398 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -86.389 Dist. restrs. and SS energy: 4.781 (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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -984.613889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.613889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.610689 (E_RNA) where: Base-Base interactions energy: -714.584 where: short stacking energy: -279.349 Base-Backbone interact. energy: -0.052 local terms energy: -272.975050 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -72.551 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1324.069074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.069074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.585376 (E_RNA) where: Base-Base interactions energy: -940.171 where: short stacking energy: -411.168 Base-Backbone interact. energy: 0.774 local terms energy: -385.188161 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -76.105 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -118.248 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1266.872735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.872735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.450294 (E_RNA) where: Base-Base interactions energy: -903.313 where: short stacking energy: -385.450 Base-Backbone interact. energy: -0.530 local terms energy: -365.607986 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1239.104635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.104635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.001123 (E_RNA) where: Base-Base interactions energy: -871.279 where: short stacking energy: -362.095 Base-Backbone interact. energy: -0.051 local terms energy: -371.671811 where: bonds (distance) C4'-P energy: -65.253 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -109.657 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1223.622615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.622615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.976363 (E_RNA) where: Base-Base interactions energy: -872.836 where: short stacking energy: -361.626 Base-Backbone interact. energy: 0.242 local terms energy: -352.874058 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -74.513 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -103.744 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1210.500260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.500260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.058576 (E_RNA) where: Base-Base interactions energy: -847.475 where: short stacking energy: -345.983 Base-Backbone interact. energy: -0.977 local terms energy: -362.606851 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -59.770 tors. eta vs tors. theta energy: -103.110 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1152.087432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.087432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.741647 (E_RNA) where: Base-Base interactions energy: -833.972 where: short stacking energy: -345.232 Base-Backbone interact. energy: -0.404 local terms energy: -318.365537 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -94.131 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1085.882481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.882481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.275900 (E_RNA) where: Base-Base interactions energy: -780.692 where: short stacking energy: -310.031 Base-Backbone interact. energy: -0.379 local terms energy: -309.204026 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -96.417 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1074.494438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.494438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.829489 (E_RNA) where: Base-Base interactions energy: -769.655 where: short stacking energy: -304.369 Base-Backbone interact. energy: -0.353 local terms energy: -309.821897 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -82.747 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1037.009591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.009591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.972588 (E_RNA) where: Base-Base interactions energy: -748.065 where: short stacking energy: -278.033 Base-Backbone interact. energy: -2.883 local terms energy: -289.024610 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -81.538 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1027.095652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.095652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.907520 (E_RNA) where: Base-Base interactions energy: -759.902 where: short stacking energy: -276.082 Base-Backbone interact. energy: 0.631 local terms energy: -269.636547 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1284.304666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.304666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.069956 (E_RNA) where: Base-Base interactions energy: -900.520 where: short stacking energy: -389.776 Base-Backbone interact. energy: 0.313 local terms energy: -387.863404 where: bonds (distance) C4'-P energy: -71.888 bonds (distance) P-C4' energy: -77.094 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -112.325 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1284.301702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.301702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.889924 (E_RNA) where: Base-Base interactions energy: -908.593 where: short stacking energy: -382.691 Base-Backbone interact. energy: -1.786 local terms energy: -374.510645 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -76.591 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -109.630 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1244.932541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.932541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.060679 (E_RNA) where: Base-Base interactions energy: -879.960 where: short stacking energy: -363.788 Base-Backbone interact. energy: -0.789 local terms energy: -367.506856 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -104.991 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1217.071820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.418413 (E_RNA) where: Base-Base interactions energy: -868.248 where: short stacking energy: -362.208 Base-Backbone interact. energy: -0.231 local terms energy: -350.938970 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -111.671 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1211.664832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.664832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.634505 (E_RNA) where: Base-Base interactions energy: -861.783 where: short stacking energy: -361.661 Base-Backbone interact. energy: -1.695 local terms energy: -350.156395 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -75.898 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -104.887 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1183.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.678281 (E_RNA) where: Base-Base interactions energy: -843.086 where: short stacking energy: -341.810 Base-Backbone interact. energy: -0.671 local terms energy: -341.850714 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -78.115 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -95.433 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1065.019224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.019224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.479085 (E_RNA) where: Base-Base interactions energy: -777.484 where: short stacking energy: -303.360 Base-Backbone interact. energy: 0.757 local terms energy: -292.752141 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -85.370 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1078.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.999502 (E_RNA) where: Base-Base interactions energy: -774.336 where: short stacking energy: -313.003 Base-Backbone interact. energy: 1.783 local terms energy: -309.446938 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -88.075 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1030.899642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.899642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.244718 (E_RNA) where: Base-Base interactions energy: -744.592 where: short stacking energy: -277.869 Base-Backbone interact. energy: -0.250 local terms energy: -294.402874 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: 8.345 (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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -994.263651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.263651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.385447 (E_RNA) where: Base-Base interactions energy: -735.738 where: short stacking energy: -294.827 Base-Backbone interact. energy: 2.125 local terms energy: -270.773055 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1287.744732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.744732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.710050 (E_RNA) where: Base-Base interactions energy: -901.048 where: short stacking energy: -391.304 Base-Backbone interact. energy: -0.632 local terms energy: -388.029862 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -115.584 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1276.661116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.661116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.375582 (E_RNA) where: Base-Base interactions energy: -913.421 where: short stacking energy: -389.459 Base-Backbone interact. energy: -0.771 local terms energy: -364.183821 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -113.255 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1224.545811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.545811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.159574 (E_RNA) where: Base-Base interactions energy: -879.486 where: short stacking energy: -355.980 Base-Backbone interact. energy: -1.306 local terms energy: -344.578488 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -76.624 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -96.949 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1195.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.581204 (E_RNA) where: Base-Base interactions energy: -859.969 where: short stacking energy: -348.973 Base-Backbone interact. energy: -0.100 local terms energy: -339.511751 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -99.236 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1185.442025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.442025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.354545 (E_RNA) where: Base-Base interactions energy: -856.414 where: short stacking energy: -321.610 Base-Backbone interact. energy: -1.508 local terms energy: -330.432464 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -86.140 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1176.008899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.008899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.619120 (E_RNA) where: Base-Base interactions energy: -835.278 where: short stacking energy: -338.733 Base-Backbone interact. energy: -0.870 local terms energy: -342.471450 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -104.788 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1088.618662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.618662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.772162 (E_RNA) where: Base-Base interactions energy: -798.247 where: short stacking energy: -321.636 Base-Backbone interact. energy: 1.650 local terms energy: -295.175918 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -82.646 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1081.605981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.605981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.054147 (E_RNA) where: Base-Base interactions energy: -779.145 where: short stacking energy: -313.380 Base-Backbone interact. energy: -0.295 local terms energy: -304.614163 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -82.689 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1055.425377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.425377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.303767 (E_RNA) where: Base-Base interactions energy: -746.347 where: short stacking energy: -295.965 Base-Backbone interact. energy: -2.400 local terms energy: -310.555961 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -76.706 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -977.379728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.379728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.749972 (E_RNA) where: Base-Base interactions energy: -721.913 where: short stacking energy: -272.432 Base-Backbone interact. energy: -1.898 local terms energy: -263.939352 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 10.370 (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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1303.411343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.411343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.143152 (E_RNA) where: Base-Base interactions energy: -919.282 where: short stacking energy: -383.641 Base-Backbone interact. energy: -3.355 local terms energy: -381.505918 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -117.285 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1264.979011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.979011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.706435 (E_RNA) where: Base-Base interactions energy: -877.482 where: short stacking energy: -371.451 Base-Backbone interact. energy: -0.222 local terms energy: -388.002825 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -113.512 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1241.961941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.961941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.294748 (E_RNA) where: Base-Base interactions energy: -862.643 where: short stacking energy: -354.190 Base-Backbone interact. energy: -2.108 local terms energy: -377.543098 where: bonds (distance) C4'-P energy: -75.597 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -109.240 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1232.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.926488 (E_RNA) where: Base-Base interactions energy: -867.831 where: short stacking energy: -372.706 Base-Backbone interact. energy: -0.635 local terms energy: -364.460707 where: bonds (distance) C4'-P energy: -66.817 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -76.412 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -103.919 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1201.048711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.048711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.571618 (E_RNA) where: Base-Base interactions energy: -856.385 where: short stacking energy: -358.070 Base-Backbone interact. energy: -0.776 local terms energy: -344.411072 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -73.295 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -108.598 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1153.124900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.124900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.974999 (E_RNA) where: Base-Base interactions energy: -838.077 where: short stacking energy: -326.901 Base-Backbone interact. energy: -0.618 local terms energy: -317.280910 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -90.156 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1089.065300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.065300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.152668 (E_RNA) where: Base-Base interactions energy: -773.102 where: short stacking energy: -297.397 Base-Backbone interact. energy: 0.202 local terms energy: -319.252287 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -85.482 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1070.263370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.263370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.422410 (E_RNA) where: Base-Base interactions energy: -761.180 where: short stacking energy: -304.376 Base-Backbone interact. energy: -1.210 local terms energy: -313.032648 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -73.829 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -80.467 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1076.501437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.501437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.307624 (E_RNA) where: Base-Base interactions energy: -777.091 where: short stacking energy: -316.063 Base-Backbone interact. energy: -0.296 local terms energy: -304.920299 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -90.083 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1002.154345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.154345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.595054 (E_RNA) where: Base-Base interactions energy: -746.036 where: short stacking energy: -273.430 Base-Backbone interact. energy: -1.666 local terms energy: -257.892721 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -72.284 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1304.442933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.442933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.136207 (E_RNA) where: Base-Base interactions energy: -919.021 where: short stacking energy: -385.063 Base-Backbone interact. energy: 0.110 local terms energy: -386.225476 where: bonds (distance) C4'-P energy: -65.267 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -113.703 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: 307 Temperature: 0.950000 Total energy: -1265.886905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.886905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.644260 (E_RNA) where: Base-Base interactions energy: -895.126 where: short stacking energy: -384.089 Base-Backbone interact. energy: -0.865 local terms energy: -371.850819 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -56.569 tors. eta vs tors. theta energy: -108.985 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1226.857301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.857301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.669127 (E_RNA) where: Base-Base interactions energy: -873.578 where: short stacking energy: -356.019 Base-Backbone interact. energy: -0.405 local terms energy: -356.686807 where: bonds (distance) C4'-P energy: -68.212 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -108.680 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1197.591062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.591062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.196713 (E_RNA) where: Base-Base interactions energy: -868.717 where: short stacking energy: -346.669 Base-Backbone interact. energy: 1.958 local terms energy: -333.437788 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -100.441 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1189.690647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.690647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.781248 (E_RNA) where: Base-Base interactions energy: -841.277 where: short stacking energy: -326.250 Base-Backbone interact. energy: 0.042 local terms energy: -349.546753 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -75.921 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1171.481773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.481773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.699324 (E_RNA) where: Base-Base interactions energy: -861.741 where: short stacking energy: -343.994 Base-Backbone interact. energy: -0.785 local terms energy: -313.173438 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -94.011 Dist. restrs. and SS energy: 4.218 (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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1071.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.882501 (E_RNA) where: Base-Base interactions energy: -773.221 where: short stacking energy: -310.052 Base-Backbone interact. energy: 1.787 local terms energy: -303.448852 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1065.520221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.520221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.229183 (E_RNA) where: Base-Base interactions energy: -768.112 where: short stacking energy: -303.018 Base-Backbone interact. energy: -1.112 local terms energy: -302.004900 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1034.085604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.085604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.412140 (E_RNA) where: Base-Base interactions energy: -766.172 where: short stacking energy: -296.801 Base-Backbone interact. energy: 1.512 local terms energy: -276.752550 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -86.759 Dist. restrs. and SS energy: 7.327 (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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -997.956720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.801198 (E_RNA) where: Base-Base interactions energy: -729.174 where: short stacking energy: -277.168 Base-Backbone interact. energy: -2.554 local terms energy: -273.073189 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -70.085 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -73.718 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1303.995090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.995090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.428701 (E_RNA) where: Base-Base interactions energy: -921.032 where: short stacking energy: -391.405 Base-Backbone interact. energy: -1.400 local terms energy: -381.996151 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -115.537 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1271.405120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.405120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.372996 (E_RNA) where: Base-Base interactions energy: -886.593 where: short stacking energy: -384.743 Base-Backbone interact. energy: -2.666 local terms energy: -383.113488 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -53.100 tors. eta vs tors. theta energy: -111.852 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1230.455695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.455695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.867050 (E_RNA) where: Base-Base interactions energy: -885.417 where: short stacking energy: -353.759 Base-Backbone interact. energy: -0.346 local terms energy: -346.103673 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -103.291 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1220.021007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.021007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.187291 (E_RNA) where: Base-Base interactions energy: -858.414 where: short stacking energy: -347.038 Base-Backbone interact. energy: -1.074 local terms energy: -364.699778 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -104.135 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1195.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.105374 (E_RNA) where: Base-Base interactions energy: -847.305 where: short stacking energy: -336.969 Base-Backbone interact. energy: -0.340 local terms energy: -349.460687 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -105.660 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1161.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.985720 (E_RNA) where: Base-Base interactions energy: -829.789 where: short stacking energy: -320.832 Base-Backbone interact. energy: -0.579 local terms energy: -333.616789 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1099.331738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.331738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.032982 (E_RNA) where: Base-Base interactions energy: -784.357 where: short stacking energy: -314.971 Base-Backbone interact. energy: -2.223 local terms energy: -315.452401 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -63.253 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -93.740 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1066.316710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.316710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.526254 (E_RNA) where: Base-Base interactions energy: -776.891 where: short stacking energy: -299.589 Base-Backbone interact. energy: -0.996 local terms energy: -292.639284 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 4.210 (S_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: -1064.866085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.866085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.796041 (E_RNA) where: Base-Base interactions energy: -766.120 where: short stacking energy: -295.607 Base-Backbone interact. energy: -3.133 local terms energy: -298.542614 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1003.678347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.678347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.865291 (E_RNA) where: Base-Base interactions energy: -720.940 where: short stacking energy: -292.874 Base-Backbone interact. energy: 2.965 local terms energy: -296.890244 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -86.357 Dist. restrs. and SS energy: 11.187 (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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1307.249924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.249924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.344374 (E_RNA) where: Base-Base interactions energy: -922.069 where: short stacking energy: -375.238 Base-Backbone interact. energy: -3.505 local terms energy: -382.770483 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -86.658 flat angles P-C4'-P energy: -56.714 tors. eta vs tors. theta energy: -109.094 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1264.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.113904 (E_RNA) where: Base-Base interactions energy: -899.144 where: short stacking energy: -377.744 Base-Backbone interact. energy: -0.909 local terms energy: -365.061020 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -112.666 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1215.112569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.112569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.732787 (E_RNA) where: Base-Base interactions energy: -866.250 where: short stacking energy: -364.687 Base-Backbone interact. energy: -0.515 local terms energy: -351.967743 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -106.522 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1190.548521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.548521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.858071 (E_RNA) where: Base-Base interactions energy: -856.220 where: short stacking energy: -345.663 Base-Backbone interact. energy: -0.862 local terms energy: -336.776536 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -72.381 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -101.362 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1176.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.144854 (E_RNA) where: Base-Base interactions energy: -845.987 where: short stacking energy: -330.256 Base-Backbone interact. energy: 0.486 local terms energy: -331.643123 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -68.861 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -94.363 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1150.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.184439 (E_RNA) where: Base-Base interactions energy: -828.809 where: short stacking energy: -338.210 Base-Backbone interact. energy: 0.801 local terms energy: -327.175994 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -76.389 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -90.145 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1094.269894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.269894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.231475 (E_RNA) where: Base-Base interactions energy: -790.329 where: short stacking energy: -315.402 Base-Backbone interact. energy: 2.304 local terms energy: -309.206520 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -83.518 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1061.432328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.432328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.398307 (E_RNA) where: Base-Base interactions energy: -780.324 where: short stacking energy: -312.122 Base-Backbone interact. energy: 0.792 local terms energy: -287.866015 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: 5.966 (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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1038.262883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.262883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.905599 (E_RNA) where: Base-Base interactions energy: -735.918 where: short stacking energy: -306.151 Base-Backbone interact. energy: -0.451 local terms energy: -306.535971 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -86.309 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1006.747446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.747446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.393357 (E_RNA) where: Base-Base interactions energy: -746.494 where: short stacking energy: -290.661 Base-Backbone interact. energy: 0.261 local terms energy: -265.160387 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: 4.646 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1309.264621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.264621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.190962 (E_RNA) where: Base-Base interactions energy: -923.811 where: short stacking energy: -394.350 Base-Backbone interact. energy: -0.102 local terms energy: -386.277929 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -82.478 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -116.938 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1268.882394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.882394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.536548 (E_RNA) where: Base-Base interactions energy: -899.349 where: short stacking energy: -388.310 Base-Backbone interact. energy: -0.825 local terms energy: -369.362397 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -70.911 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -109.945 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1228.129175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.129175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.589626 (E_RNA) where: Base-Base interactions energy: -877.376 where: short stacking energy: -365.752 Base-Backbone interact. energy: -0.222 local terms energy: -350.991958 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -105.013 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1202.574469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.574469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.346959 (E_RNA) where: Base-Base interactions energy: -859.135 where: short stacking energy: -355.984 Base-Backbone interact. energy: 0.582 local terms energy: -348.793594 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -106.003 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: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1185.360914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.360914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.377409 (E_RNA) where: Base-Base interactions energy: -845.450 where: short stacking energy: -328.804 Base-Backbone interact. energy: -0.887 local terms energy: -340.039996 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -70.222 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -51.152 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1159.958697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.958697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.375637 (E_RNA) where: Base-Base interactions energy: -840.436 where: short stacking energy: -328.637 Base-Backbone interact. energy: -0.455 local terms energy: -320.485111 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -95.809 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1096.847685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.847685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.138280 (E_RNA) where: Base-Base interactions energy: -793.108 where: short stacking energy: -320.495 Base-Backbone interact. energy: -1.555 local terms energy: -305.475647 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -85.875 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1050.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.691656 (E_RNA) where: Base-Base interactions energy: -767.834 where: short stacking energy: -300.512 Base-Backbone interact. energy: 5.037 local terms energy: -292.894143 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 4.706 (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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -999.207401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.207401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.829460 (E_RNA) where: Base-Base interactions energy: -731.982 where: short stacking energy: -284.886 Base-Backbone interact. energy: -1.920 local terms energy: -271.927169 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1008.322666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.322666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.807151 (E_RNA) where: Base-Base interactions energy: -716.868 where: short stacking energy: -280.255 Base-Backbone interact. energy: 0.954 local terms energy: -296.893392 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -86.680 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1304.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.738587 (E_RNA) where: Base-Base interactions energy: -925.010 where: short stacking energy: -380.355 Base-Backbone interact. energy: -1.955 local terms energy: -377.773840 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -71.215 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -110.725 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1266.725181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.725181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.319456 (E_RNA) where: Base-Base interactions energy: -890.623 where: short stacking energy: -382.071 Base-Backbone interact. energy: -1.241 local terms energy: -375.455569 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -110.240 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1233.649815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.649815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.308974 (E_RNA) where: Base-Base interactions energy: -870.371 where: short stacking energy: -366.975 Base-Backbone interact. energy: -0.267 local terms energy: -363.671484 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -109.763 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1221.464591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.464591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.032890 (E_RNA) where: Base-Base interactions energy: -875.446 where: short stacking energy: -359.708 Base-Backbone interact. energy: -0.308 local terms energy: -346.279508 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -102.842 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1207.799031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.799031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.388243 (E_RNA) where: Base-Base interactions energy: -864.632 where: short stacking energy: -350.727 Base-Backbone interact. energy: -1.155 local terms energy: -342.600623 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -103.945 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1153.990444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.990444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.537374 (E_RNA) where: Base-Base interactions energy: -828.798 where: short stacking energy: -333.430 Base-Backbone interact. energy: 0.733 local terms energy: -330.473104 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -99.494 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1073.035762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.035762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.634339 (E_RNA) where: Base-Base interactions energy: -782.973 where: short stacking energy: -323.680 Base-Backbone interact. energy: -0.246 local terms energy: -293.415121 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -91.779 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1001.648676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.648676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.219038 (E_RNA) where: Base-Base interactions energy: -711.491 where: short stacking energy: -275.389 Base-Backbone interact. energy: -2.083 local terms energy: -296.644613 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1041.348818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.348818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.583193 (E_RNA) where: Base-Base interactions energy: -743.463 where: short stacking energy: -294.865 Base-Backbone interact. energy: -3.294 local terms energy: -298.826167 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -87.107 Dist. restrs. and SS energy: 4.234 (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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1051.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.956038 (E_RNA) where: Base-Base interactions energy: -762.479 where: short stacking energy: -299.559 Base-Backbone interact. energy: -2.195 local terms energy: -290.282084 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -87.744 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1318.543513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.617880 (E_RNA) where: Base-Base interactions energy: -929.296 where: short stacking energy: -391.795 Base-Backbone interact. energy: -1.370 local terms energy: -388.951957 where: bonds (distance) C4'-P energy: -76.428 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -108.712 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1267.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.318866 (E_RNA) where: Base-Base interactions energy: -894.025 where: short stacking energy: -378.228 Base-Backbone interact. energy: -0.508 local terms energy: -373.785563 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -79.470 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -107.543 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1221.879628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.879628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.402935 (E_RNA) where: Base-Base interactions energy: -873.228 where: short stacking energy: -364.076 Base-Backbone interact. energy: -0.549 local terms energy: -348.626060 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -111.220 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1197.821444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.821444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.469192 (E_RNA) where: Base-Base interactions energy: -859.208 where: short stacking energy: -346.241 Base-Backbone interact. energy: 1.393 local terms energy: -341.654226 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -101.247 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1204.155517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.155517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.784501 (E_RNA) where: Base-Base interactions energy: -860.839 where: short stacking energy: -345.162 Base-Backbone interact. energy: -0.767 local terms energy: -343.178714 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -99.394 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1170.518732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.518732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.084422 (E_RNA) where: Base-Base interactions energy: -870.764 where: short stacking energy: -343.719 Base-Backbone interact. energy: 0.028 local terms energy: -303.348453 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -101.815 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1099.160187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.160187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.718046 (E_RNA) where: Base-Base interactions energy: -798.698 where: short stacking energy: -314.952 Base-Backbone interact. energy: -2.828 local terms energy: -299.191977 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -88.507 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1033.033947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.033947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.654731 (E_RNA) where: Base-Base interactions energy: -750.462 where: short stacking energy: -295.459 Base-Backbone interact. energy: 2.423 local terms energy: -286.615801 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -75.224 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1023.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.536483 (E_RNA) where: Base-Base interactions energy: -772.733 where: short stacking energy: -308.816 Base-Backbone interact. energy: 1.394 local terms energy: -260.198240 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -999.417354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.417354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.284795 (E_RNA) where: Base-Base interactions energy: -736.185 where: short stacking energy: -272.696 Base-Backbone interact. energy: -1.015 local terms energy: -272.085382 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1321.108010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.108010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.564196 (E_RNA) where: Base-Base interactions energy: -931.169 where: short stacking energy: -373.312 Base-Backbone interact. energy: -1.690 local terms energy: -388.705475 where: bonds (distance) C4'-P energy: -66.346 bonds (distance) P-C4' energy: -69.525 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -109.122 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1247.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.648293 (E_RNA) where: Base-Base interactions energy: -869.449 where: short stacking energy: -360.788 Base-Backbone interact. energy: 0.115 local terms energy: -378.314121 where: bonds (distance) C4'-P energy: -65.185 bonds (distance) P-C4' energy: -72.607 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -107.166 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1255.025360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.025360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.930424 (E_RNA) where: Base-Base interactions energy: -879.238 where: short stacking energy: -372.976 Base-Backbone interact. energy: -0.507 local terms energy: -376.185294 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -106.834 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1224.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.456622 (E_RNA) where: Base-Base interactions energy: -862.446 where: short stacking energy: -351.159 Base-Backbone interact. energy: -0.800 local terms energy: -365.210030 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -72.873 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -99.665 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1191.266206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.266206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.389062 (E_RNA) where: Base-Base interactions energy: -857.068 where: short stacking energy: -352.247 Base-Backbone interact. energy: -1.330 local terms energy: -333.990580 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -97.808 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1161.598124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.598124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.055471 (E_RNA) where: Base-Base interactions energy: -836.985 where: short stacking energy: -322.499 Base-Backbone interact. energy: -0.565 local terms energy: -327.505617 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -97.299 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1086.729181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.223050 (E_RNA) where: Base-Base interactions energy: -766.987 where: short stacking energy: -299.057 Base-Backbone interact. energy: -0.202 local terms energy: -325.033479 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -51.040 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: 5.494 (S_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: 313 Temperature: 1.250000 Total energy: -1049.847653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.847653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.967375 (E_RNA) where: Base-Base interactions energy: -745.593 where: short stacking energy: -284.344 Base-Backbone interact. energy: -0.213 local terms energy: -308.161683 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1023.792827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.792827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.533327 (E_RNA) where: Base-Base interactions energy: -735.029 where: short stacking energy: -283.360 Base-Backbone interact. energy: 0.237 local terms energy: -296.741552 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 7.741 (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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1026.982838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.982838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.668253 (E_RNA) where: Base-Base interactions energy: -750.300 where: short stacking energy: -299.306 Base-Backbone interact. energy: -0.571 local terms energy: -281.797851 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -81.092 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1320.061492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.061492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.438905 (E_RNA) where: Base-Base interactions energy: -932.800 where: short stacking energy: -401.883 Base-Backbone interact. energy: -0.858 local terms energy: -386.780492 where: bonds (distance) C4'-P energy: -74.592 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1276.576250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.576250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.636345 (E_RNA) where: Base-Base interactions energy: -895.836 where: short stacking energy: -386.320 Base-Backbone interact. energy: -1.340 local terms energy: -380.460217 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -78.698 flat angles P-C4'-P energy: -60.196 tors. eta vs tors. theta energy: -110.953 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1232.893698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.893698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.473985 (E_RNA) where: Base-Base interactions energy: -872.747 where: short stacking energy: -361.140 Base-Backbone interact. energy: -0.805 local terms energy: -363.680427 where: bonds (distance) C4'-P energy: -72.867 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -108.993 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1198.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.408396 (E_RNA) where: Base-Base interactions energy: -853.295 where: short stacking energy: -340.258 Base-Backbone interact. energy: -1.218 local terms energy: -344.895297 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -98.124 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1172.136658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.136658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.780740 (E_RNA) where: Base-Base interactions energy: -836.012 where: short stacking energy: -329.158 Base-Backbone interact. energy: 0.070 local terms energy: -337.838576 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -73.391 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -103.397 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: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1176.511696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.511696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.186207 (E_RNA) where: Base-Base interactions energy: -858.390 where: short stacking energy: -355.074 Base-Backbone interact. energy: 2.010 local terms energy: -320.806732 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -99.577 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1090.839690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.839690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.693912 (E_RNA) where: Base-Base interactions energy: -768.723 where: short stacking energy: -310.212 Base-Backbone interact. energy: -0.733 local terms energy: -327.238149 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -89.699 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1049.539527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.539527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.949118 (E_RNA) where: Base-Base interactions energy: -753.831 where: short stacking energy: -290.056 Base-Backbone interact. energy: -0.694 local terms energy: -296.424057 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1010.487075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.487075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.329582 (E_RNA) where: Base-Base interactions energy: -749.950 where: short stacking energy: -304.930 Base-Backbone interact. energy: -0.891 local terms energy: -264.487827 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -995.523014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.523014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.087980 (E_RNA) where: Base-Base interactions energy: -711.311 where: short stacking energy: -261.093 Base-Backbone interact. energy: 2.125 local terms energy: -290.902599 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1321.827419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.827419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.600325 (E_RNA) where: Base-Base interactions energy: -933.058 where: short stacking energy: -392.808 Base-Backbone interact. energy: -0.929 local terms energy: -388.613478 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -75.596 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -112.647 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: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1237.914124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.914124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.855028 (E_RNA) where: Base-Base interactions energy: -867.371 where: short stacking energy: -361.459 Base-Backbone interact. energy: -0.332 local terms energy: -371.152464 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -107.774 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1224.417750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.417750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.166126 (E_RNA) where: Base-Base interactions energy: -883.055 where: short stacking energy: -355.638 Base-Backbone interact. energy: -0.098 local terms energy: -344.012572 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -99.934 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1208.954616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.954616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.574856 (E_RNA) where: Base-Base interactions energy: -862.213 where: short stacking energy: -341.983 Base-Backbone interact. energy: 1.387 local terms energy: -348.749149 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -54.617 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1217.362354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.362354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.174558 (E_RNA) where: Base-Base interactions energy: -862.558 where: short stacking energy: -356.425 Base-Backbone interact. energy: -0.515 local terms energy: -357.101858 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -77.443 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: 2.812 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1154.736374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.736374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.610964 (E_RNA) where: Base-Base interactions energy: -824.136 where: short stacking energy: -326.273 Base-Backbone interact. energy: -0.851 local terms energy: -330.623638 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -96.027 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1099.244904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.244904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.901717 (E_RNA) where: Base-Base interactions energy: -787.516 where: short stacking energy: -322.173 Base-Backbone interact. energy: -1.052 local terms energy: -315.332957 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -105.122 Dist. restrs. and SS energy: 4.657 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1101.839078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.839078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.143869 (E_RNA) where: Base-Base interactions energy: -782.578 where: short stacking energy: -325.060 Base-Backbone interact. energy: -3.480 local terms energy: -320.086207 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -94.261 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1028.247398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.247398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.283276 (E_RNA) where: Base-Base interactions energy: -750.134 where: short stacking energy: -283.878 Base-Backbone interact. energy: -0.476 local terms energy: -282.673984 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -82.191 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -992.371615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.371615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.099806 (E_RNA) where: Base-Base interactions energy: -739.761 where: short stacking energy: -288.546 Base-Backbone interact. energy: -0.804 local terms energy: -255.535062 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1309.075638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.075638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.905265 (E_RNA) where: Base-Base interactions energy: -899.720 where: short stacking energy: -380.423 Base-Backbone interact. energy: -0.905 local terms energy: -409.279696 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -62.496 tors. eta vs tors. theta energy: -119.918 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: 316 Temperature: 0.950000 Total energy: -1244.721331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.721331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.306243 (E_RNA) where: Base-Base interactions energy: -878.450 where: short stacking energy: -368.650 Base-Backbone interact. energy: -0.893 local terms energy: -365.963553 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -109.529 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1238.759467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.759467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.069941 (E_RNA) where: Base-Base interactions energy: -887.329 where: short stacking energy: -364.070 Base-Backbone interact. energy: -1.208 local terms energy: -353.532496 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -68.236 flat angles C4'-P-C4' energy: -71.580 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -106.502 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1218.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.597065 (E_RNA) where: Base-Base interactions energy: -862.440 where: short stacking energy: -360.027 Base-Backbone interact. energy: -0.230 local terms energy: -356.927127 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -105.867 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1179.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.087615 (E_RNA) where: Base-Base interactions energy: -835.745 where: short stacking energy: -337.270 Base-Backbone interact. energy: -1.107 local terms energy: -343.235845 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -98.507 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1144.055490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.055490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.126756 (E_RNA) where: Base-Base interactions energy: -815.863 where: short stacking energy: -319.102 Base-Backbone interact. energy: -0.236 local terms energy: -332.027717 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -70.092 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -97.834 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1095.955727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.955727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.908538 (E_RNA) where: Base-Base interactions energy: -805.291 where: short stacking energy: -320.301 Base-Backbone interact. energy: 2.543 local terms energy: -295.160669 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -89.666 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1082.438717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.438717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.351770 (E_RNA) where: Base-Base interactions energy: -754.861 where: short stacking energy: -303.129 Base-Backbone interact. energy: -0.318 local terms energy: -330.171920 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -87.853 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1033.170146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.170146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.306537 (E_RNA) where: Base-Base interactions energy: -732.253 where: short stacking energy: -274.329 Base-Backbone interact. energy: 1.306 local terms energy: -306.360300 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -989.175955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.175955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.890671 (E_RNA) where: Base-Base interactions energy: -702.078 where: short stacking energy: -266.820 Base-Backbone interact. energy: 0.231 local terms energy: -291.043758 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1301.517235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.517235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.001033 (E_RNA) where: Base-Base interactions energy: -933.536 where: short stacking energy: -390.782 Base-Backbone interact. energy: -0.453 local terms energy: -371.012713 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -78.020 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -112.544 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1263.957357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.957357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.055434 (E_RNA) where: Base-Base interactions energy: -902.853 where: short stacking energy: -381.736 Base-Backbone interact. energy: -0.435 local terms energy: -360.768127 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -72.786 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -109.316 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1199.826999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.826999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.602487 (E_RNA) where: Base-Base interactions energy: -858.412 where: short stacking energy: -340.339 Base-Backbone interact. energy: 1.309 local terms energy: -344.499195 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -76.079 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -101.134 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1207.590541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.590541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.049928 (E_RNA) where: Base-Base interactions energy: -851.015 where: short stacking energy: -358.145 Base-Backbone interact. energy: -0.251 local terms energy: -357.784117 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -100.283 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1191.519136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.519136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.430513 (E_RNA) where: Base-Base interactions energy: -843.965 where: short stacking energy: -353.804 Base-Backbone interact. energy: -0.546 local terms energy: -347.919754 where: bonds (distance) C4'-P energy: -68.657 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -107.941 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1173.329351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.329351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.215540 (E_RNA) where: Base-Base interactions energy: -838.927 where: short stacking energy: -343.938 Base-Backbone interact. energy: -0.648 local terms energy: -334.641278 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -104.062 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1114.411976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.411976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.519932 (E_RNA) where: Base-Base interactions energy: -779.715 where: short stacking energy: -319.329 Base-Backbone interact. energy: -0.541 local terms energy: -336.263926 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -74.228 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -92.186 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1062.308097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.308097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.870219 (E_RNA) where: Base-Base interactions energy: -765.410 where: short stacking energy: -304.598 Base-Backbone interact. energy: -2.169 local terms energy: -297.290818 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -83.066 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1030.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.738897 (E_RNA) where: Base-Base interactions energy: -744.433 where: short stacking energy: -294.195 Base-Backbone interact. energy: 0.011 local terms energy: -288.317614 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -79.297 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1000.643752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.643752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.254239 (E_RNA) where: Base-Base interactions energy: -726.283 where: short stacking energy: -288.916 Base-Backbone interact. energy: -1.631 local terms energy: -281.340957 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -80.453 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1290.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.241041 (E_RNA) where: Base-Base interactions energy: -912.748 where: short stacking energy: -381.854 Base-Backbone interact. energy: 0.872 local terms energy: -382.364961 where: bonds (distance) C4'-P energy: -69.899 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -113.366 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1254.075570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.075570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.371543 (E_RNA) where: Base-Base interactions energy: -893.146 where: short stacking energy: -379.373 Base-Backbone interact. energy: -0.036 local terms energy: -361.189343 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -76.620 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -104.965 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1241.290701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.290701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.149094 (E_RNA) where: Base-Base interactions energy: -873.050 where: short stacking energy: -365.522 Base-Backbone interact. energy: -0.985 local terms energy: -370.114060 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -67.499 flat angles C4'-P-C4' energy: -75.635 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -108.469 Dist. restrs. and SS energy: 2.858 (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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1205.729376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.729376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.431531 (E_RNA) where: Base-Base interactions energy: -854.033 where: short stacking energy: -337.003 Base-Backbone interact. energy: -1.495 local terms energy: -352.902839 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -71.633 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -99.015 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1192.597708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.597708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.932176 (E_RNA) where: Base-Base interactions energy: -851.871 where: short stacking energy: -356.972 Base-Backbone interact. energy: -1.010 local terms energy: -340.051653 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -104.207 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1149.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.431788 (E_RNA) where: Base-Base interactions energy: -819.464 where: short stacking energy: -318.145 Base-Backbone interact. energy: -0.546 local terms energy: -330.421500 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -90.825 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1091.961836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.961836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.667056 (E_RNA) where: Base-Base interactions energy: -799.169 where: short stacking energy: -315.513 Base-Backbone interact. energy: 0.868 local terms energy: -302.366075 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -78.208 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: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1058.103385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.103385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.978001 (E_RNA) where: Base-Base interactions energy: -754.213 where: short stacking energy: -301.160 Base-Backbone interact. energy: -2.498 local terms energy: -304.267542 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -85.292 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1036.965052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.965052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.695792 (E_RNA) where: Base-Base interactions energy: -760.430 where: short stacking energy: -319.335 Base-Backbone interact. energy: 1.509 local terms energy: -280.775292 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -87.426 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -984.709589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.709589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.847643 (E_RNA) where: Base-Base interactions energy: -719.191 where: short stacking energy: -283.357 Base-Backbone interact. energy: -2.702 local terms energy: -265.954631 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -74.065 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1279.063581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.063581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.003188 (E_RNA) where: Base-Base interactions energy: -912.755 where: short stacking energy: -360.474 Base-Backbone interact. energy: -2.805 local terms energy: -367.443648 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -106.245 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1249.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.641671 (E_RNA) where: Base-Base interactions energy: -896.984 where: short stacking energy: -356.655 Base-Backbone interact. energy: -1.940 local terms energy: -353.717546 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -104.818 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1237.140428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.140428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.736770 (E_RNA) where: Base-Base interactions energy: -865.271 where: short stacking energy: -357.807 Base-Backbone interact. energy: 0.071 local terms energy: -372.536336 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -75.300 flat angles P-C4'-P energy: -58.339 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1182.485063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.485063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.427301 (E_RNA) where: Base-Base interactions energy: -833.092 where: short stacking energy: -346.424 Base-Backbone interact. energy: -0.568 local terms energy: -349.766822 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -100.173 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1176.545839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.545839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.281902 (E_RNA) where: Base-Base interactions energy: -839.235 where: short stacking energy: -345.324 Base-Backbone interact. energy: -0.707 local terms energy: -337.340743 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -99.577 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1158.188635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.188635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.370454 (E_RNA) where: Base-Base interactions energy: -837.307 where: short stacking energy: -341.321 Base-Backbone interact. energy: -1.886 local terms energy: -320.280035 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -97.092 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1092.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.240718 (E_RNA) where: Base-Base interactions energy: -769.705 where: short stacking energy: -315.535 Base-Backbone interact. energy: -1.466 local terms energy: -324.069058 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -67.256 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -87.674 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1036.351460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.351460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.066672 (E_RNA) where: Base-Base interactions energy: -749.322 where: short stacking energy: -292.705 Base-Backbone interact. energy: 7.128 local terms energy: -300.871790 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -83.071 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1050.145388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.145388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.027176 (E_RNA) where: Base-Base interactions energy: -748.920 where: short stacking energy: -289.034 Base-Backbone interact. energy: -1.138 local terms energy: -303.968877 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -982.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.904301 (E_RNA) where: Base-Base interactions energy: -721.132 where: short stacking energy: -277.809 Base-Backbone interact. energy: -1.128 local terms energy: -267.644504 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -85.483 Dist. restrs. and SS energy: 7.595 (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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1281.280039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.280039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.545203 (E_RNA) where: Base-Base interactions energy: -907.110 where: short stacking energy: -377.636 Base-Backbone interact. energy: -0.733 local terms energy: -375.702171 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -103.299 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1263.425316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.425316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.481138 (E_RNA) where: Base-Base interactions energy: -897.427 where: short stacking energy: -367.195 Base-Backbone interact. energy: -0.096 local terms energy: -368.957730 where: bonds (distance) C4'-P energy: -70.300 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -97.156 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: 320 Temperature: 1.000000 Total energy: -1239.675175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.675175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.456694 (E_RNA) where: Base-Base interactions energy: -881.134 where: short stacking energy: -371.141 Base-Backbone interact. energy: -1.891 local terms energy: -357.431967 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -108.907 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1190.094460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.094460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.485826 (E_RNA) where: Base-Base interactions energy: -839.339 where: short stacking energy: -339.749 Base-Backbone interact. energy: -0.953 local terms energy: -350.193531 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -100.978 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1194.739782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.739782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.926397 (E_RNA) where: Base-Base interactions energy: -864.541 where: short stacking energy: -349.564 Base-Backbone interact. energy: -0.306 local terms energy: -331.078966 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -62.629 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -100.165 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1168.552782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.552782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.784997 (E_RNA) where: Base-Base interactions energy: -828.786 where: short stacking energy: -343.078 Base-Backbone interact. energy: -1.155 local terms energy: -339.844253 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -102.175 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: 320 Temperature: 1.200000 Total energy: -1096.687174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.687174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.298170 (E_RNA) where: Base-Base interactions energy: -774.947 where: short stacking energy: -309.345 Base-Backbone interact. energy: 1.737 local terms energy: -326.088224 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -88.068 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1025.239209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.548470 (E_RNA) where: Base-Base interactions energy: -736.381 where: short stacking energy: -276.945 Base-Backbone interact. energy: -0.925 local terms energy: -295.242283 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -77.692 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1028.551907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.551907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.908337 (E_RNA) where: Base-Base interactions energy: -744.748 where: short stacking energy: -286.199 Base-Backbone interact. energy: -0.234 local terms energy: -287.926651 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -974.152333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.152333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.536409 (E_RNA) where: Base-Base interactions energy: -693.536 where: short stacking energy: -274.797 Base-Backbone interact. energy: 1.418 local terms energy: -290.418513 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1272.190202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.190202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.296181 (E_RNA) where: Base-Base interactions energy: -898.746 where: short stacking energy: -376.010 Base-Backbone interact. energy: -1.063 local terms energy: -375.486980 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -82.881 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -106.110 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1261.866348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.866348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.984426 (E_RNA) where: Base-Base interactions energy: -890.340 where: short stacking energy: -370.935 Base-Backbone interact. energy: -1.509 local terms energy: -371.135607 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -83.307 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -111.169 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1238.413315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.413315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.075155 (E_RNA) where: Base-Base interactions energy: -887.012 where: short stacking energy: -348.914 Base-Backbone interact. energy: 0.301 local terms energy: -355.363310 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -100.565 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1213.482298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.482298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.718898 (E_RNA) where: Base-Base interactions energy: -852.867 where: short stacking energy: -362.730 Base-Backbone interact. energy: -1.345 local terms energy: -360.506802 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -66.800 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -105.297 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: 321 Temperature: 1.100000 Total energy: -1198.677680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.677680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.772367 (E_RNA) where: Base-Base interactions energy: -852.341 where: short stacking energy: -351.676 Base-Backbone interact. energy: 0.756 local terms energy: -350.187512 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -105.803 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: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1104.703714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.703714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.523140 (E_RNA) where: Base-Base interactions energy: -784.606 where: short stacking energy: -318.217 Base-Backbone interact. energy: -0.062 local terms energy: -322.855173 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -85.865 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1151.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.827656 (E_RNA) where: Base-Base interactions energy: -819.453 where: short stacking energy: -323.801 Base-Backbone interact. energy: -1.453 local terms energy: -331.921663 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -87.455 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1055.499201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.499201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.786895 (E_RNA) where: Base-Base interactions energy: -773.460 where: short stacking energy: -297.949 Base-Backbone interact. energy: 2.229 local terms energy: -289.555782 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1028.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.685097 (E_RNA) where: Base-Base interactions energy: -716.731 where: short stacking energy: -285.981 Base-Backbone interact. energy: -1.734 local terms energy: -313.220137 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -78.989 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -998.848646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.848646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.080321 (E_RNA) where: Base-Base interactions energy: -721.972 where: short stacking energy: -268.080 Base-Backbone interact. energy: 2.176 local terms energy: -281.283755 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1274.006614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.006614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.500245 (E_RNA) where: Base-Base interactions energy: -913.751 where: short stacking energy: -381.872 Base-Backbone interact. energy: -0.419 local terms energy: -363.329830 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -80.783 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -104.469 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1267.128575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.128575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.867923 (E_RNA) where: Base-Base interactions energy: -878.229 where: short stacking energy: -372.669 Base-Backbone interact. energy: -0.853 local terms energy: -388.786427 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -75.680 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -110.363 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1241.134730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.134730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.941793 (E_RNA) where: Base-Base interactions energy: -885.761 where: short stacking energy: -358.384 Base-Backbone interact. energy: -1.456 local terms energy: -355.724871 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -103.463 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1211.457910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.457910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.803571 (E_RNA) where: Base-Base interactions energy: -844.439 where: short stacking energy: -347.103 Base-Backbone interact. energy: 0.705 local terms energy: -370.069610 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -73.384 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -108.700 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1206.539997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.539997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.298511 (E_RNA) where: Base-Base interactions energy: -854.132 where: short stacking energy: -358.804 Base-Backbone interact. energy: -0.594 local terms energy: -352.572370 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -110.912 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1123.302103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.302103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.602643 (E_RNA) where: Base-Base interactions energy: -815.904 where: short stacking energy: -323.774 Base-Backbone interact. energy: 0.656 local terms energy: -314.353966 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: 6.301 (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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1141.975367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.975367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.655815 (E_RNA) where: Base-Base interactions energy: -806.508 where: short stacking energy: -329.509 Base-Backbone interact. energy: -0.411 local terms energy: -336.737104 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -100.134 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1042.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.312301 (E_RNA) where: Base-Base interactions energy: -754.711 where: short stacking energy: -282.508 Base-Backbone interact. energy: 5.123 local terms energy: -297.723612 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -53.713 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 4.991 (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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1039.055577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.055577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.546291 (E_RNA) where: Base-Base interactions energy: -745.131 where: short stacking energy: -288.798 Base-Backbone interact. energy: 0.412 local terms energy: -295.827309 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -82.935 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -996.366636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.366636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.496983 (E_RNA) where: Base-Base interactions energy: -724.598 where: short stacking energy: -290.809 Base-Backbone interact. energy: -1.534 local terms energy: -275.365312 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -75.089 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1272.239416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.239416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.945963 (E_RNA) where: Base-Base interactions energy: -882.095 where: short stacking energy: -366.830 Base-Backbone interact. energy: -1.322 local terms energy: -392.528440 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -110.890 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1265.758643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.758643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.416763 (E_RNA) where: Base-Base interactions energy: -904.335 where: short stacking energy: -361.004 Base-Backbone interact. energy: -1.494 local terms energy: -360.587552 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -98.942 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1248.902701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.902701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.340168 (E_RNA) where: Base-Base interactions energy: -891.443 where: short stacking energy: -365.407 Base-Backbone interact. energy: -1.239 local terms energy: -356.658152 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -110.321 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1253.405298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.405298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.149756 (E_RNA) where: Base-Base interactions energy: -872.834 where: short stacking energy: -368.107 Base-Backbone interact. energy: -0.410 local terms energy: -380.906037 where: bonds (distance) C4'-P energy: -76.685 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -76.952 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -111.560 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1194.107079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.835907 (E_RNA) where: Base-Base interactions energy: -841.813 where: short stacking energy: -340.298 Base-Backbone interact. energy: -1.832 local terms energy: -352.191072 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -110.824 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1160.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.809967 (E_RNA) where: Base-Base interactions energy: -831.033 where: short stacking energy: -346.316 Base-Backbone interact. energy: -1.572 local terms energy: -328.205107 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -98.942 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1090.095027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.095027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.899895 (E_RNA) where: Base-Base interactions energy: -793.513 where: short stacking energy: -306.308 Base-Backbone interact. energy: -1.883 local terms energy: -297.503884 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -71.614 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -81.122 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1048.106389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.106389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.606284 (E_RNA) where: Base-Base interactions energy: -753.294 where: short stacking energy: -297.631 Base-Backbone interact. energy: 0.515 local terms energy: -300.827108 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -82.899 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1053.903696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.903696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.730584 (E_RNA) where: Base-Base interactions energy: -749.976 where: short stacking energy: -279.873 Base-Backbone interact. energy: 2.410 local terms energy: -311.165124 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -83.175 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1011.062904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.062904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.508398 (E_RNA) where: Base-Base interactions energy: -720.303 where: short stacking energy: -275.693 Base-Backbone interact. energy: -2.246 local terms energy: -293.959805 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -70.468 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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1275.124495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.124495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.851869 (E_RNA) where: Base-Base interactions energy: -901.248 where: short stacking energy: -379.683 Base-Backbone interact. energy: 2.692 local terms energy: -379.295768 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -75.109 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -61.343 tors. eta vs tors. theta energy: -109.030 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1263.101789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.101789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.681700 (E_RNA) where: Base-Base interactions energy: -904.444 where: short stacking energy: -370.050 Base-Backbone interact. energy: -1.369 local terms energy: -360.868024 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -108.679 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1258.801219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.801219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.388579 (E_RNA) where: Base-Base interactions energy: -899.117 where: short stacking energy: -385.421 Base-Backbone interact. energy: 2.538 local terms energy: -362.808819 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -113.022 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1227.834871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.834871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.653475 (E_RNA) where: Base-Base interactions energy: -856.461 where: short stacking energy: -368.056 Base-Backbone interact. energy: -0.608 local terms energy: -371.584131 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -76.127 flat angles P-C4'-P energy: -63.473 tors. eta vs tors. theta energy: -111.397 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: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1187.843578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.843578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.772477 (E_RNA) where: Base-Base interactions energy: -833.169 where: short stacking energy: -335.083 Base-Backbone interact. energy: -1.371 local terms energy: -356.231809 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -64.095 flat angles C4'-P-C4' energy: -78.473 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -105.812 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1180.128864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.128864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.055283 (E_RNA) where: Base-Base interactions energy: -840.474 where: short stacking energy: -355.616 Base-Backbone interact. energy: -1.625 local terms energy: -339.956335 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -72.264 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -107.529 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: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1097.562597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.562597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.937929 (E_RNA) where: Base-Base interactions energy: -804.320 where: short stacking energy: -317.556 Base-Backbone interact. energy: 5.091 local terms energy: -301.708653 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -89.432 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1046.176147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.176147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.941938 (E_RNA) where: Base-Base interactions energy: -760.101 where: short stacking energy: -296.397 Base-Backbone interact. energy: 0.411 local terms energy: -292.252108 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1013.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.768609 (E_RNA) where: Base-Base interactions energy: -722.884 where: short stacking energy: -277.295 Base-Backbone interact. energy: -2.906 local terms energy: -291.978614 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -72.827 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1021.234965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.234965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.862638 (E_RNA) where: Base-Base interactions energy: -722.603 where: short stacking energy: -275.235 Base-Backbone interact. energy: -1.180 local terms energy: -308.079593 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -70.988 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -84.583 Dist. restrs. and SS energy: 10.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1268.975375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.975375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.031584 (E_RNA) where: Base-Base interactions energy: -912.932 where: short stacking energy: -383.509 Base-Backbone interact. energy: -0.675 local terms energy: -358.424222 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -104.044 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1265.147176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.147176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.467163 (E_RNA) where: Base-Base interactions energy: -906.971 where: short stacking energy: -367.269 Base-Backbone interact. energy: -1.603 local terms energy: -360.892907 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1239.495232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.495232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.887627 (E_RNA) where: Base-Base interactions energy: -876.128 where: short stacking energy: -371.522 Base-Backbone interact. energy: 0.008 local terms energy: -363.767241 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -79.564 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -103.396 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1238.820800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.820800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.406826 (E_RNA) where: Base-Base interactions energy: -882.982 where: short stacking energy: -376.132 Base-Backbone interact. energy: -0.459 local terms energy: -355.965632 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -113.460 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1198.835714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.835714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.545554 (E_RNA) where: Base-Base interactions energy: -853.424 where: short stacking energy: -350.421 Base-Backbone interact. energy: 1.264 local terms energy: -347.385304 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -108.723 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1160.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.175740 (E_RNA) where: Base-Base interactions energy: -831.873 where: short stacking energy: -341.204 Base-Backbone interact. energy: -0.529 local terms energy: -330.773751 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -99.861 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1091.004634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.004634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.683552 (E_RNA) where: Base-Base interactions energy: -789.205 where: short stacking energy: -314.246 Base-Backbone interact. energy: 1.532 local terms energy: -312.010248 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -95.657 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1083.468143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.468143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.028225 (E_RNA) where: Base-Base interactions energy: -783.925 where: short stacking energy: -314.275 Base-Backbone interact. energy: -3.243 local terms energy: -298.860535 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1026.995456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.995456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.352711 (E_RNA) where: Base-Base interactions energy: -763.640 where: short stacking energy: -282.836 Base-Backbone interact. energy: 7.396 local terms energy: -278.108569 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -77.043 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1018.298450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.298450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.366169 (E_RNA) where: Base-Base interactions energy: -763.654 where: short stacking energy: -304.701 Base-Backbone interact. energy: -0.865 local terms energy: -256.846665 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -85.104 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1269.529463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.529463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.112769 (E_RNA) where: Base-Base interactions energy: -890.982 where: short stacking energy: -370.869 Base-Backbone interact. energy: -1.283 local terms energy: -379.848491 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -113.488 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1244.762702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.762702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.026755 (E_RNA) where: Base-Base interactions energy: -885.747 where: short stacking energy: -362.967 Base-Backbone interact. energy: -0.275 local terms energy: -361.004987 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -102.119 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1269.596680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.596680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.502030 (E_RNA) where: Base-Base interactions energy: -900.217 where: short stacking energy: -377.041 Base-Backbone interact. energy: -1.390 local terms energy: -368.895327 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -115.897 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1216.700636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.700636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.624174 (E_RNA) where: Base-Base interactions energy: -856.330 where: short stacking energy: -346.686 Base-Backbone interact. energy: -0.878 local terms energy: -360.416736 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -107.518 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1201.475698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.475698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.769131 (E_RNA) where: Base-Base interactions energy: -834.605 where: short stacking energy: -343.783 Base-Backbone interact. energy: 1.428 local terms energy: -368.592313 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -109.301 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1170.293187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.293187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.184550 (E_RNA) where: Base-Base interactions energy: -839.716 where: short stacking energy: -348.478 Base-Backbone interact. energy: -0.378 local terms energy: -333.090139 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -101.953 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1102.309449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.309449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.162073 (E_RNA) where: Base-Base interactions energy: -800.032 where: short stacking energy: -299.458 Base-Backbone interact. energy: 1.100 local terms energy: -306.229765 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -85.448 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1068.403506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.403506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.702825 (E_RNA) where: Base-Base interactions energy: -752.773 where: short stacking energy: -292.238 Base-Backbone interact. energy: 0.930 local terms energy: -319.859732 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -67.916 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 3.299 (S_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: -1035.191432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.191432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.062437 (E_RNA) where: Base-Base interactions energy: -738.104 where: short stacking energy: -288.179 Base-Backbone interact. energy: -1.028 local terms energy: -300.930172 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -74.830 Dist. restrs. and SS energy: 4.871 (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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1001.906690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.906690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.483500 (E_RNA) where: Base-Base interactions energy: -727.499 where: short stacking energy: -272.068 Base-Backbone interact. energy: -0.754 local terms energy: -277.231099 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1272.109174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.109174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.168558 (E_RNA) where: Base-Base interactions energy: -890.541 where: short stacking energy: -363.029 Base-Backbone interact. energy: -0.074 local terms energy: -383.553450 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -76.837 flat angles C4'-P-C4' energy: -80.757 flat angles P-C4'-P energy: -57.238 tors. eta vs tors. theta energy: -100.286 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1285.807177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.807177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.447898 (E_RNA) where: Base-Base interactions energy: -905.089 where: short stacking energy: -388.523 Base-Backbone interact. energy: -0.419 local terms energy: -380.939934 where: bonds (distance) C4'-P energy: -68.907 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -119.816 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1247.516172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.516172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.774522 (E_RNA) where: Base-Base interactions energy: -862.040 where: short stacking energy: -368.393 Base-Backbone interact. energy: -0.532 local terms energy: -385.202121 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -79.552 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -60.674 tors. eta vs tors. theta energy: -107.368 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1228.217959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.291916 (E_RNA) where: Base-Base interactions energy: -866.078 where: short stacking energy: -363.886 Base-Backbone interact. energy: -1.767 local terms energy: -361.446768 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -75.193 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -108.436 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1204.394574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.394574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.653207 (E_RNA) where: Base-Base interactions energy: -855.709 where: short stacking energy: -356.427 Base-Backbone interact. energy: -0.416 local terms energy: -348.528073 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -78.033 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -103.236 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1186.843603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.843603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.505922 (E_RNA) where: Base-Base interactions energy: -820.593 where: short stacking energy: -353.705 Base-Backbone interact. energy: -1.991 local terms energy: -368.921716 where: bonds (distance) C4'-P energy: -68.165 bonds (distance) P-C4' energy: -70.106 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -111.443 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1095.743694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.743694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.336859 (E_RNA) where: Base-Base interactions energy: -801.039 where: short stacking energy: -315.421 Base-Backbone interact. energy: -0.863 local terms energy: -295.435384 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1079.056870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.056870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.343592 (E_RNA) where: Base-Base interactions energy: -790.022 where: short stacking energy: -321.741 Base-Backbone interact. energy: 2.103 local terms energy: -299.425469 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -52.105 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 8.287 (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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1053.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.990455 (E_RNA) where: Base-Base interactions energy: -760.291 where: short stacking energy: -294.215 Base-Backbone interact. energy: -0.180 local terms energy: -299.519406 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -85.573 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1004.536920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.536920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.553514 (E_RNA) where: Base-Base interactions energy: -719.892 where: short stacking energy: -270.493 Base-Backbone interact. energy: 3.013 local terms energy: -293.674944 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1280.889700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.889700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.816065 (E_RNA) where: Base-Base interactions energy: -892.881 where: short stacking energy: -369.381 Base-Backbone interact. energy: -1.095 local terms energy: -387.840400 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -80.241 flat angles P-C4'-P energy: -57.422 tors. eta vs tors. theta energy: -116.956 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1258.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.536291 (E_RNA) where: Base-Base interactions energy: -888.823 where: short stacking energy: -357.333 Base-Backbone interact. energy: -0.308 local terms energy: -370.405386 where: bonds (distance) C4'-P energy: -68.781 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -83.557 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -104.995 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1225.195256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.195256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.219250 (E_RNA) where: Base-Base interactions energy: -866.518 where: short stacking energy: -345.808 Base-Backbone interact. energy: -1.013 local terms energy: -361.687871 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -72.876 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -110.638 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1217.894097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.894097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.367379 (E_RNA) where: Base-Base interactions energy: -871.379 where: short stacking energy: -365.656 Base-Backbone interact. energy: 1.863 local terms energy: -348.850950 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -75.307 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -107.561 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1186.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.831149 (E_RNA) where: Base-Base interactions energy: -850.337 where: short stacking energy: -348.933 Base-Backbone interact. energy: -1.908 local terms energy: -337.585760 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -74.368 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -102.099 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1173.186613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.186613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.043850 (E_RNA) where: Base-Base interactions energy: -841.145 where: short stacking energy: -339.736 Base-Backbone interact. energy: -0.852 local terms energy: -335.046381 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -98.320 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1114.670704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.670704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.582653 (E_RNA) where: Base-Base interactions energy: -776.976 where: short stacking energy: -309.626 Base-Backbone interact. energy: -0.352 local terms energy: -339.254550 where: bonds (distance) C4'-P energy: -68.409 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1053.915931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.915931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.010579 (E_RNA) where: Base-Base interactions energy: -780.548 where: short stacking energy: -298.493 Base-Backbone interact. energy: 3.181 local terms energy: -280.644305 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -86.400 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1039.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.870140 (E_RNA) where: Base-Base interactions energy: -758.707 where: short stacking energy: -297.286 Base-Backbone interact. energy: -0.064 local terms energy: -285.592103 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -69.619 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1007.003305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.003305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.247860 (E_RNA) where: Base-Base interactions energy: -754.416 where: short stacking energy: -280.518 Base-Backbone interact. energy: -1.818 local terms energy: -255.013505 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -68.380 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1290.116967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.116967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.198581 (E_RNA) where: Base-Base interactions energy: -914.980 where: short stacking energy: -379.867 Base-Backbone interact. energy: -0.271 local terms energy: -375.948411 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -107.402 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1242.405118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.405118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.888440 (E_RNA) where: Base-Base interactions energy: -876.434 where: short stacking energy: -357.779 Base-Backbone interact. energy: 2.190 local terms energy: -371.644094 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -78.425 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -107.047 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1231.054628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.054628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.135586 (E_RNA) where: Base-Base interactions energy: -864.769 where: short stacking energy: -369.800 Base-Backbone interact. energy: -0.234 local terms energy: -367.132296 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -109.353 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1224.348291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.348291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.182328 (E_RNA) where: Base-Base interactions energy: -863.269 where: short stacking energy: -353.868 Base-Backbone interact. energy: 1.287 local terms energy: -365.200252 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -105.174 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1197.208828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.208828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.595397 (E_RNA) where: Base-Base interactions energy: -849.085 where: short stacking energy: -355.244 Base-Backbone interact. energy: -0.822 local terms energy: -348.688454 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -107.485 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1174.417662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.417662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.359135 (E_RNA) where: Base-Base interactions energy: -845.971 where: short stacking energy: -351.470 Base-Backbone interact. energy: -0.392 local terms energy: -329.995530 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -50.328 tors. eta vs tors. theta energy: -101.376 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1120.061926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.061926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.526411 (E_RNA) where: Base-Base interactions energy: -803.141 where: short stacking energy: -322.522 Base-Backbone interact. energy: 3.364 local terms energy: -324.749490 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -89.632 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1051.271016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.271016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.287572 (E_RNA) where: Base-Base interactions energy: -747.374 where: short stacking energy: -290.805 Base-Backbone interact. energy: 1.194 local terms energy: -308.107635 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -83.101 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1009.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.239628 (E_RNA) where: Base-Base interactions energy: -742.427 where: short stacking energy: -288.387 Base-Backbone interact. energy: -2.022 local terms energy: -266.790656 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -80.480 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1027.595841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.595841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.730708 (E_RNA) where: Base-Base interactions energy: -755.313 where: short stacking energy: -304.503 Base-Backbone interact. energy: -1.108 local terms energy: -277.310263 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1279.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.327391 (E_RNA) where: Base-Base interactions energy: -905.932 where: short stacking energy: -373.954 Base-Backbone interact. energy: -0.518 local terms energy: -373.877555 where: bonds (distance) C4'-P energy: -68.186 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -106.934 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1260.061352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.061352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.922385 (E_RNA) where: Base-Base interactions energy: -888.090 where: short stacking energy: -363.893 Base-Backbone interact. energy: -1.270 local terms energy: -374.562276 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -111.533 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1234.030138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.030138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.459922 (E_RNA) where: Base-Base interactions energy: -872.506 where: short stacking energy: -360.998 Base-Backbone interact. energy: 0.382 local terms energy: -364.927619 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -74.902 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -109.576 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1220.937376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.937376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.698938 (E_RNA) where: Base-Base interactions energy: -870.963 where: short stacking energy: -351.538 Base-Backbone interact. energy: 0.361 local terms energy: -352.096781 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -106.732 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1176.768668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.768668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.689498 (E_RNA) where: Base-Base interactions energy: -838.402 where: short stacking energy: -340.631 Base-Backbone interact. energy: -2.162 local terms energy: -338.125940 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -93.936 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1177.150462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.150462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.041890 (E_RNA) where: Base-Base interactions energy: -847.869 where: short stacking energy: -345.803 Base-Backbone interact. energy: -1.060 local terms energy: -331.112762 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -106.558 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1095.908109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.908109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.729202 (E_RNA) where: Base-Base interactions energy: -776.032 where: short stacking energy: -303.965 Base-Backbone interact. energy: -1.202 local terms energy: -324.495091 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -76.347 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1073.580325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.580325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.962149 (E_RNA) where: Base-Base interactions energy: -777.120 where: short stacking energy: -315.669 Base-Backbone interact. energy: -0.356 local terms energy: -299.485933 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1009.088918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.088918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.655834 (E_RNA) where: Base-Base interactions energy: -720.754 where: short stacking energy: -271.045 Base-Backbone interact. energy: 0.808 local terms energy: -290.709349 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -74.012 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -984.902945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.902945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.867445 (E_RNA) where: Base-Base interactions energy: -717.918 where: short stacking energy: -266.451 Base-Backbone interact. energy: -1.036 local terms energy: -269.913300 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1297.457370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.457370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.911709 (E_RNA) where: Base-Base interactions energy: -923.778 where: short stacking energy: -402.057 Base-Backbone interact. energy: -0.072 local terms energy: -374.062175 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -71.561 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -112.535 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1266.467172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.467172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.022820 (E_RNA) where: Base-Base interactions energy: -898.081 where: short stacking energy: -371.132 Base-Backbone interact. energy: -0.835 local terms energy: -368.168465 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -111.036 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1236.028598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.028598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.546300 (E_RNA) where: Base-Base interactions energy: -873.641 where: short stacking energy: -352.399 Base-Backbone interact. energy: -0.111 local terms energy: -364.794595 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -108.406 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1237.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.678346 (E_RNA) where: Base-Base interactions energy: -871.697 where: short stacking energy: -357.898 Base-Backbone interact. energy: -0.790 local terms energy: -365.191565 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -83.326 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1194.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.572681 (E_RNA) where: Base-Base interactions energy: -864.453 where: short stacking energy: -346.987 Base-Backbone interact. energy: 0.175 local terms energy: -334.295062 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1190.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.012906 (E_RNA) where: Base-Base interactions energy: -835.829 where: short stacking energy: -343.396 Base-Backbone interact. energy: -1.326 local terms energy: -356.858430 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -108.732 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1080.376489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.376489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.568722 (E_RNA) where: Base-Base interactions energy: -768.585 where: short stacking energy: -305.938 Base-Backbone interact. energy: -0.671 local terms energy: -317.312730 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -70.530 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1066.474090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.474090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.721823 (E_RNA) where: Base-Base interactions energy: -754.472 where: short stacking energy: -288.891 Base-Backbone interact. energy: -1.329 local terms energy: -312.920303 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -986.397951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.397951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.566851 (E_RNA) where: Base-Base interactions energy: -720.457 where: short stacking energy: -294.114 Base-Backbone interact. energy: 5.795 local terms energy: -278.904534 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -72.174 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -980.863402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.863402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.353813 (E_RNA) where: Base-Base interactions energy: -714.464 where: short stacking energy: -270.719 Base-Backbone interact. energy: 1.853 local terms energy: -275.742970 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1303.594198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.594198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.035885 (E_RNA) where: Base-Base interactions energy: -916.125 where: short stacking energy: -384.146 Base-Backbone interact. energy: -1.117 local terms energy: -386.794277 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -113.226 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1256.217184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.217184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.593745 (E_RNA) where: Base-Base interactions energy: -889.292 where: short stacking energy: -379.152 Base-Backbone interact. energy: -0.154 local terms energy: -367.147783 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -113.755 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1224.248102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.248102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.926585 (E_RNA) where: Base-Base interactions energy: -874.151 where: short stacking energy: -352.872 Base-Backbone interact. energy: 2.481 local terms energy: -355.256569 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -80.045 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -104.638 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1227.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.602178 (E_RNA) where: Base-Base interactions energy: -863.764 where: short stacking energy: -345.946 Base-Backbone interact. energy: -0.917 local terms energy: -365.920625 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -59.562 tors. eta vs tors. theta energy: -106.562 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1197.949061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.949061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.393151 (E_RNA) where: Base-Base interactions energy: -846.572 where: short stacking energy: -348.989 Base-Backbone interact. energy: 0.205 local terms energy: -353.026716 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -102.931 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1170.608638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.608638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.921318 (E_RNA) where: Base-Base interactions energy: -846.637 where: short stacking energy: -336.774 Base-Backbone interact. energy: 0.093 local terms energy: -325.377463 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -100.293 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1103.456562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.456562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.946999 (E_RNA) where: Base-Base interactions energy: -787.909 where: short stacking energy: -300.479 Base-Backbone interact. energy: -3.110 local terms energy: -317.928425 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -87.218 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1077.274965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.274965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.202489 (E_RNA) where: Base-Base interactions energy: -794.157 where: short stacking energy: -325.856 Base-Backbone interact. energy: -0.894 local terms energy: -287.151771 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1020.192110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.192110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.438595 (E_RNA) where: Base-Base interactions energy: -725.884 where: short stacking energy: -287.905 Base-Backbone interact. energy: 1.222 local terms energy: -298.776418 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -83.297 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -991.675767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.675767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.543797 (E_RNA) where: Base-Base interactions energy: -728.365 where: short stacking energy: -278.996 Base-Backbone interact. energy: -1.854 local terms energy: -270.325107 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1289.339921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.339921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.086392 (E_RNA) where: Base-Base interactions energy: -924.821 where: short stacking energy: -386.737 Base-Backbone interact. energy: -0.043 local terms energy: -365.222825 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -112.855 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1242.628824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.628824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.025957 (E_RNA) where: Base-Base interactions energy: -879.535 where: short stacking energy: -355.807 Base-Backbone interact. energy: -1.751 local terms energy: -364.739754 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -101.966 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1238.672338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.672338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.906424 (E_RNA) where: Base-Base interactions energy: -884.370 where: short stacking energy: -363.620 Base-Backbone interact. energy: -0.083 local terms energy: -354.453826 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -105.063 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1219.263800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.263800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.850029 (E_RNA) where: Base-Base interactions energy: -858.001 where: short stacking energy: -354.511 Base-Backbone interact. energy: -0.872 local terms energy: -360.976359 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -63.310 tors. eta vs tors. theta energy: -108.550 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1192.774663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.774663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.535646 (E_RNA) where: Base-Base interactions energy: -852.668 where: short stacking energy: -347.956 Base-Backbone interact. energy: 3.278 local terms energy: -344.145457 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -76.428 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -98.263 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: 333 Temperature: 1.150000 Total energy: -1166.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.440913 (E_RNA) where: Base-Base interactions energy: -823.708 where: short stacking energy: -332.518 Base-Backbone interact. energy: -0.402 local terms energy: -344.331648 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -101.126 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1087.038515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.038515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.921584 (E_RNA) where: Base-Base interactions energy: -763.112 where: short stacking energy: -299.406 Base-Backbone interact. energy: 3.354 local terms energy: -330.163610 where: bonds (distance) C4'-P energy: -64.636 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -52.911 tors. eta vs tors. theta energy: -87.296 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1040.190295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.190295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.029001 (E_RNA) where: Base-Base interactions energy: -763.944 where: short stacking energy: -307.595 Base-Backbone interact. energy: -2.457 local terms energy: -282.627901 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1041.840369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.840369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.532508 (E_RNA) where: Base-Base interactions energy: -764.922 where: short stacking energy: -297.909 Base-Backbone interact. energy: -1.552 local terms energy: -283.774151 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -978.944312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.944312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.479342 (E_RNA) where: Base-Base interactions energy: -720.785 where: short stacking energy: -264.820 Base-Backbone interact. energy: -1.829 local terms energy: -261.865731 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1290.497497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.497497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.214625 (E_RNA) where: Base-Base interactions energy: -900.864 where: short stacking energy: -379.218 Base-Backbone interact. energy: 0.622 local terms energy: -390.973052 where: bonds (distance) C4'-P energy: -74.403 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -116.363 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1276.423190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.423190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.905892 (E_RNA) where: Base-Base interactions energy: -916.655 where: short stacking energy: -372.636 Base-Backbone interact. energy: -0.985 local terms energy: -359.265607 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -105.001 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1241.809395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.809395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.701440 (E_RNA) where: Base-Base interactions energy: -881.091 where: short stacking energy: -371.474 Base-Backbone interact. energy: 0.035 local terms energy: -361.645439 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -104.573 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1219.892799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.892799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.598415 (E_RNA) where: Base-Base interactions energy: -864.103 where: short stacking energy: -369.084 Base-Backbone interact. energy: -0.086 local terms energy: -356.409871 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -110.095 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1204.774079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.774079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.517675 (E_RNA) where: Base-Base interactions energy: -853.276 where: short stacking energy: -346.713 Base-Backbone interact. energy: -0.087 local terms energy: -352.154562 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -103.673 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1171.708795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.708795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.925178 (E_RNA) where: Base-Base interactions energy: -861.258 where: short stacking energy: -344.781 Base-Backbone interact. energy: -1.123 local terms energy: -312.543703 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -103.722 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1062.237107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.237107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.331916 (E_RNA) where: Base-Base interactions energy: -751.213 where: short stacking energy: -288.860 Base-Backbone interact. energy: -0.724 local terms energy: -314.395096 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -87.720 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1054.994915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.994915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.006645 (E_RNA) where: Base-Base interactions energy: -762.229 where: short stacking energy: -297.550 Base-Backbone interact. energy: -0.980 local terms energy: -301.797540 where: bonds (distance) C4'-P energy: -65.033 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -84.270 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1026.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.089839 (E_RNA) where: Base-Base interactions energy: -734.059 where: short stacking energy: -287.255 Base-Backbone interact. energy: -5.028 local terms energy: -293.002560 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -75.894 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1007.364694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.364694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.289041 (E_RNA) where: Base-Base interactions energy: -715.863 where: short stacking energy: -271.846 Base-Backbone interact. energy: 2.080 local terms energy: -304.506134 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -74.663 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1298.725067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.725067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.304397 (E_RNA) where: Base-Base interactions energy: -923.642 where: short stacking energy: -394.177 Base-Backbone interact. energy: -0.386 local terms energy: -375.276496 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -76.079 flat angles P-C4'-P energy: -53.298 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1273.465266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.465266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.999949 (E_RNA) where: Base-Base interactions energy: -903.595 where: short stacking energy: -370.233 Base-Backbone interact. energy: 0.814 local terms energy: -371.218739 where: bonds (distance) C4'-P energy: -66.191 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -108.669 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1263.425272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.425272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.064705 (E_RNA) where: Base-Base interactions energy: -885.544 where: short stacking energy: -370.173 Base-Backbone interact. energy: 0.196 local terms energy: -378.716552 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -116.068 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1230.291930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.291930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.985785 (E_RNA) where: Base-Base interactions energy: -880.108 where: short stacking energy: -357.361 Base-Backbone interact. energy: -1.454 local terms energy: -349.423536 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -101.358 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1200.694568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.694568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.400367 (E_RNA) where: Base-Base interactions energy: -847.900 where: short stacking energy: -351.363 Base-Backbone interact. energy: -0.975 local terms energy: -352.525540 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1183.126944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.126944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.934827 (E_RNA) where: Base-Base interactions energy: -849.029 where: short stacking energy: -364.424 Base-Backbone interact. energy: -0.503 local terms energy: -334.402424 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -109.509 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1077.009155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.191803 (E_RNA) where: Base-Base interactions energy: -793.094 where: short stacking energy: -315.962 Base-Backbone interact. energy: -2.188 local terms energy: -287.909615 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1050.255192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.255192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.823792 (E_RNA) where: Base-Base interactions energy: -759.485 where: short stacking energy: -296.676 Base-Backbone interact. energy: 4.282 local terms energy: -297.621119 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1068.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.844470 (E_RNA) where: Base-Base interactions energy: -762.880 where: short stacking energy: -304.373 Base-Backbone interact. energy: 2.398 local terms energy: -310.362406 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -68.558 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -86.436 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -986.314282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.314282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.070072 (E_RNA) where: Base-Base interactions energy: -709.053 where: short stacking energy: -272.530 Base-Backbone interact. energy: -1.286 local terms energy: -284.730632 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -84.863 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1273.561818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.561818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.177091 (E_RNA) where: Base-Base interactions energy: -901.846 where: short stacking energy: -379.677 Base-Backbone interact. energy: -1.147 local terms energy: -371.184450 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -78.458 flat angles P-C4'-P energy: -57.272 tors. eta vs tors. theta energy: -109.101 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1261.174805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.174805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.197705 (E_RNA) where: Base-Base interactions energy: -874.992 where: short stacking energy: -363.834 Base-Backbone interact. energy: -0.341 local terms energy: -387.865377 where: bonds (distance) C4'-P energy: -76.278 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -73.669 flat angles P-C4'-P energy: -60.860 tors. eta vs tors. theta energy: -110.197 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1262.089512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.089512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.730814 (E_RNA) where: Base-Base interactions energy: -898.140 where: short stacking energy: -370.720 Base-Backbone interact. energy: -1.764 local terms energy: -362.827079 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -110.832 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1216.222733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.222733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.695852 (E_RNA) where: Base-Base interactions energy: -869.138 where: short stacking energy: -361.895 Base-Backbone interact. energy: -0.397 local terms energy: -347.160300 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -110.373 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1178.528422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.528422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.800978 (E_RNA) where: Base-Base interactions energy: -830.263 where: short stacking energy: -344.507 Base-Backbone interact. energy: -0.695 local terms energy: -349.842873 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -114.428 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1185.989169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.989169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.570439 (E_RNA) where: Base-Base interactions energy: -837.671 where: short stacking energy: -335.731 Base-Backbone interact. energy: -0.934 local terms energy: -351.965775 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -70.392 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -104.400 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1079.873323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.873323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.497146 (E_RNA) where: Base-Base interactions energy: -778.105 where: short stacking energy: -303.101 Base-Backbone interact. energy: -1.099 local terms energy: -305.293253 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: 4.624 (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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1070.511993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.511993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.357195 (E_RNA) where: Base-Base interactions energy: -769.841 where: short stacking energy: -295.360 Base-Backbone interact. energy: -0.212 local terms energy: -302.303934 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1014.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.020591 (E_RNA) where: Base-Base interactions energy: -717.836 where: short stacking energy: -290.452 Base-Backbone interact. energy: -1.285 local terms energy: -298.899576 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -90.143 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -934.950698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.950698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.148588 (E_RNA) where: Base-Base interactions energy: -668.418 where: short stacking energy: -234.180 Base-Backbone interact. energy: 0.154 local terms energy: -273.884709 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: 7.198 (S_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: 337 Temperature: 0.900000 Total energy: -1291.292495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.292495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.496168 (E_RNA) where: Base-Base interactions energy: -897.452 where: short stacking energy: -380.467 Base-Backbone interact. energy: -0.534 local terms energy: -393.509735 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -115.019 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1272.471376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.471376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.310089 (E_RNA) where: Base-Base interactions energy: -895.899 where: short stacking energy: -377.914 Base-Backbone interact. energy: 0.019 local terms energy: -377.429512 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -66.906 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -56.566 tors. eta vs tors. theta energy: -110.902 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1231.084832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.084832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.536676 (E_RNA) where: Base-Base interactions energy: -876.073 where: short stacking energy: -371.462 Base-Backbone interact. energy: -0.131 local terms energy: -358.332342 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -114.574 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1220.058479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.058479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.108528 (E_RNA) where: Base-Base interactions energy: -865.220 where: short stacking energy: -350.220 Base-Backbone interact. energy: -1.305 local terms energy: -355.583717 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -103.851 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1185.976446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.976446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.993194 (E_RNA) where: Base-Base interactions energy: -845.924 where: short stacking energy: -349.483 Base-Backbone interact. energy: -0.040 local terms energy: -342.029966 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -99.749 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1190.293280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.293280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.503239 (E_RNA) where: Base-Base interactions energy: -848.402 where: short stacking energy: -354.800 Base-Backbone interact. energy: -1.880 local terms energy: -343.221255 where: bonds (distance) C4'-P energy: -65.568 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -102.029 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1098.639515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.639515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.142762 (E_RNA) where: Base-Base interactions energy: -786.431 where: short stacking energy: -315.031 Base-Backbone interact. energy: -0.404 local terms energy: -317.307727 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -82.988 Dist. restrs. and SS energy: 5.503 (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: 337 Temperature: 1.250000 Total energy: -1064.002189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.002189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.485572 (E_RNA) where: Base-Base interactions energy: -785.102 where: short stacking energy: -314.239 Base-Backbone interact. energy: -0.651 local terms energy: -281.731994 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1029.591674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.591674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.501203 (E_RNA) where: Base-Base interactions energy: -745.139 where: short stacking energy: -285.293 Base-Backbone interact. energy: -0.730 local terms energy: -287.632442 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -78.649 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -990.164429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.164429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.805591 (E_RNA) where: Base-Base interactions energy: -714.418 where: short stacking energy: -276.300 Base-Backbone interact. energy: 1.275 local terms energy: -283.662626 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1274.140044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.140044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.707312 (E_RNA) where: Base-Base interactions energy: -896.942 where: short stacking energy: -383.156 Base-Backbone interact. energy: -0.802 local terms energy: -376.963197 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -80.459 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -109.662 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1265.328316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.328316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.314648 (E_RNA) where: Base-Base interactions energy: -896.363 where: short stacking energy: -383.395 Base-Backbone interact. energy: -0.937 local terms energy: -369.014733 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -109.057 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: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1237.712427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.712427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.805597 (E_RNA) where: Base-Base interactions energy: -888.115 where: short stacking energy: -357.384 Base-Backbone interact. energy: 1.109 local terms energy: -353.799531 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -99.839 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1212.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.331257 (E_RNA) where: Base-Base interactions energy: -855.039 where: short stacking energy: -348.884 Base-Backbone interact. energy: -0.150 local terms energy: -360.142531 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -105.310 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1188.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.022158 (E_RNA) where: Base-Base interactions energy: -842.356 where: short stacking energy: -353.091 Base-Backbone interact. energy: 0.948 local terms energy: -348.614135 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -57.434 tors. eta vs tors. theta energy: -101.402 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1147.879835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.879835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.991022 (E_RNA) where: Base-Base interactions energy: -824.067 where: short stacking energy: -325.646 Base-Backbone interact. energy: -1.466 local terms energy: -325.458499 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1084.719119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.719119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.148655 (E_RNA) where: Base-Base interactions energy: -779.120 where: short stacking energy: -317.308 Base-Backbone interact. energy: -0.021 local terms energy: -308.007072 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -94.050 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1063.577830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.746852 (E_RNA) where: Base-Base interactions energy: -756.330 where: short stacking energy: -292.598 Base-Backbone interact. energy: 3.471 local terms energy: -312.887524 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1016.542561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.542561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.382523 (E_RNA) where: Base-Base interactions energy: -766.106 where: short stacking energy: -301.340 Base-Backbone interact. energy: 4.461 local terms energy: -262.736660 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1008.619226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.619226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.411420 (E_RNA) where: Base-Base interactions energy: -731.974 where: short stacking energy: -292.501 Base-Backbone interact. energy: 1.261 local terms energy: -281.698545 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: 3.792 (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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1281.186728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.186728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.514709 (E_RNA) where: Base-Base interactions energy: -902.664 where: short stacking energy: -382.164 Base-Backbone interact. energy: 1.035 local terms energy: -379.885666 where: bonds (distance) C4'-P energy: -72.294 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -75.572 flat angles P-C4'-P energy: -57.180 tors. eta vs tors. theta energy: -108.357 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1263.917705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.917705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.722169 (E_RNA) where: Base-Base interactions energy: -895.260 where: short stacking energy: -373.598 Base-Backbone interact. energy: -0.254 local terms energy: -371.208511 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -120.429 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1259.971280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.971280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.625925 (E_RNA) where: Base-Base interactions energy: -898.733 where: short stacking energy: -371.211 Base-Backbone interact. energy: -0.979 local terms energy: -360.914282 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -107.223 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1212.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.147216 (E_RNA) where: Base-Base interactions energy: -855.874 where: short stacking energy: -366.860 Base-Backbone interact. energy: -0.136 local terms energy: -358.136657 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -104.995 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1187.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.878984 (E_RNA) where: Base-Base interactions energy: -850.701 where: short stacking energy: -344.226 Base-Backbone interact. energy: -1.941 local terms energy: -339.236787 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -98.833 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1161.888081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.888081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.745757 (E_RNA) where: Base-Base interactions energy: -823.264 where: short stacking energy: -330.578 Base-Backbone interact. energy: 0.585 local terms energy: -340.066348 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -70.570 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -94.854 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1087.252010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.252010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.375782 (E_RNA) where: Base-Base interactions energy: -792.414 where: short stacking energy: -317.336 Base-Backbone interact. energy: 0.810 local terms energy: -300.771782 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -84.646 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1050.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.342006 (E_RNA) where: Base-Base interactions energy: -756.015 where: short stacking energy: -307.559 Base-Backbone interact. energy: 0.171 local terms energy: -298.498100 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -86.269 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1032.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.939089 (E_RNA) where: Base-Base interactions energy: -738.703 where: short stacking energy: -284.525 Base-Backbone interact. energy: 3.356 local terms energy: -299.592236 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -78.747 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1000.310805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.310805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.715559 (E_RNA) where: Base-Base interactions energy: -716.039 where: short stacking energy: -260.856 Base-Backbone interact. energy: 2.609 local terms energy: -290.285907 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -67.108 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: 3.405 (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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1285.987961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.987961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.019585 (E_RNA) where: Base-Base interactions energy: -895.034 where: short stacking energy: -373.487 Base-Backbone interact. energy: -0.759 local terms energy: -393.226356 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -64.359 tors. eta vs tors. theta energy: -113.684 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1257.792298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.792298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.239776 (E_RNA) where: Base-Base interactions energy: -875.586 where: short stacking energy: -368.362 Base-Backbone interact. energy: -0.135 local terms energy: -382.518303 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -106.000 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1254.044397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.044397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.043718 (E_RNA) where: Base-Base interactions energy: -892.466 where: short stacking energy: -373.162 Base-Backbone interact. energy: 1.344 local terms energy: -363.922109 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -110.141 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1235.895567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.895567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.639115 (E_RNA) where: Base-Base interactions energy: -867.268 where: short stacking energy: -362.027 Base-Backbone interact. energy: -0.590 local terms energy: -369.781722 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -110.606 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1203.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.985940 (E_RNA) where: Base-Base interactions energy: -856.545 where: short stacking energy: -342.846 Base-Backbone interact. energy: -1.015 local terms energy: -348.426129 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -104.508 Dist. restrs. and SS energy: 2.868 (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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1178.135369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.135369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.780893 (E_RNA) where: Base-Base interactions energy: -829.897 where: short stacking energy: -327.471 Base-Backbone interact. energy: 2.038 local terms energy: -352.921676 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -97.692 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1111.133402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.133402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.775700 (E_RNA) where: Base-Base interactions energy: -797.735 where: short stacking energy: -322.973 Base-Backbone interact. energy: -1.324 local terms energy: -316.716429 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -75.695 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -91.302 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1025.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.899875 (E_RNA) where: Base-Base interactions energy: -767.245 where: short stacking energy: -309.631 Base-Backbone interact. energy: -0.154 local terms energy: -273.500879 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: 15.048 (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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1026.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.970190 (E_RNA) where: Base-Base interactions energy: -751.138 where: short stacking energy: -285.824 Base-Backbone interact. energy: -3.351 local terms energy: -277.481857 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -79.818 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1004.617678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.617678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.782254 (E_RNA) where: Base-Base interactions energy: -735.103 where: short stacking energy: -290.091 Base-Backbone interact. energy: -1.655 local terms energy: -278.024411 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: 10.165 (S_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: 341 Temperature: 0.900000 Total energy: -1288.687003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.687003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.435898 (E_RNA) where: Base-Base interactions energy: -903.491 where: short stacking energy: -390.875 Base-Backbone interact. energy: 2.392 local terms energy: -388.337241 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -85.397 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -117.969 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1273.433141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.433141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.013663 (E_RNA) where: Base-Base interactions energy: -905.889 where: short stacking energy: -384.781 Base-Backbone interact. energy: -3.417 local terms energy: -364.707786 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -57.684 tors. eta vs tors. theta energy: -109.086 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1234.465686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.465686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.055261 (E_RNA) where: Base-Base interactions energy: -869.794 where: short stacking energy: -375.359 Base-Backbone interact. energy: -0.175 local terms energy: -365.086768 where: bonds (distance) C4'-P energy: -68.282 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -109.250 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1232.287208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.287208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.361734 (E_RNA) where: Base-Base interactions energy: -874.351 where: short stacking energy: -377.857 Base-Backbone interact. energy: 0.188 local terms energy: -359.199438 where: bonds (distance) C4'-P energy: -62.284 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -108.897 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1185.754406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.754406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.471609 (E_RNA) where: Base-Base interactions energy: -822.294 where: short stacking energy: -331.229 Base-Backbone interact. energy: -0.315 local terms energy: -367.863332 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -51.851 tors. eta vs tors. theta energy: -103.930 Dist. restrs. and SS energy: 4.717 (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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1089.376887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.376887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.896581 (E_RNA) where: Base-Base interactions energy: -778.810 where: short stacking energy: -284.932 Base-Backbone interact. energy: -2.358 local terms energy: -311.728636 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -85.705 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1128.651755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.651755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.020651 (E_RNA) where: Base-Base interactions energy: -811.108 where: short stacking energy: -325.277 Base-Backbone interact. energy: -1.301 local terms energy: -317.611687 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -90.840 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1063.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.510518 (E_RNA) where: Base-Base interactions energy: -779.366 where: short stacking energy: -296.293 Base-Backbone interact. energy: -1.637 local terms energy: -285.507567 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -80.718 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1023.990596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.990596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.064072 (E_RNA) where: Base-Base interactions energy: -740.150 where: short stacking energy: -290.964 Base-Backbone interact. energy: -1.642 local terms energy: -286.272103 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -77.914 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1007.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.401000 (E_RNA) where: Base-Base interactions energy: -736.731 where: short stacking energy: -266.115 Base-Backbone interact. energy: -1.924 local terms energy: -281.746610 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1289.587231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.587231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.303894 (E_RNA) where: Base-Base interactions energy: -904.243 where: short stacking energy: -390.263 Base-Backbone interact. energy: -0.420 local terms energy: -385.640620 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -119.029 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1268.147400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.147400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.944294 (E_RNA) where: Base-Base interactions energy: -901.256 where: short stacking energy: -379.731 Base-Backbone interact. energy: 4.983 local terms energy: -372.671760 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -73.897 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -105.747 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: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1217.217720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.217720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.982691 (E_RNA) where: Base-Base interactions energy: -867.736 where: short stacking energy: -357.310 Base-Backbone interact. energy: -0.649 local terms energy: -349.597538 where: bonds (distance) C4'-P energy: -64.712 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -106.836 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1201.245570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.245570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.996927 (E_RNA) where: Base-Base interactions energy: -847.359 where: short stacking energy: -349.063 Base-Backbone interact. energy: 0.403 local terms energy: -355.040788 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -58.333 tors. eta vs tors. theta energy: -100.807 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1196.411518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.411518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.606222 (E_RNA) where: Base-Base interactions energy: -851.967 where: short stacking energy: -349.367 Base-Backbone interact. energy: -0.567 local terms energy: -346.072209 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -102.143 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1106.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.401224 (E_RNA) where: Base-Base interactions energy: -804.818 where: short stacking energy: -322.583 Base-Backbone interact. energy: -1.307 local terms energy: -305.405320 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -88.968 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1140.658652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.658652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.315781 (E_RNA) where: Base-Base interactions energy: -824.137 where: short stacking energy: -340.606 Base-Backbone interact. energy: 1.562 local terms energy: -321.740321 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -95.815 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: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1085.424797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.424797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.294483 (E_RNA) where: Base-Base interactions energy: -777.279 where: short stacking energy: -298.889 Base-Backbone interact. energy: -2.330 local terms energy: -311.685217 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 5.870 (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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1033.230846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.230846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.932682 (E_RNA) where: Base-Base interactions energy: -752.340 where: short stacking energy: -289.420 Base-Backbone interact. energy: 0.023 local terms energy: -283.616380 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -994.118291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.118291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.768297 (E_RNA) where: Base-Base interactions energy: -727.335 where: short stacking energy: -296.047 Base-Backbone interact. energy: -0.075 local terms energy: -271.358102 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 4.650 (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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1303.854494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.854494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.106327 (E_RNA) where: Base-Base interactions energy: -922.313 where: short stacking energy: -400.251 Base-Backbone interact. energy: -0.669 local terms energy: -381.124022 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -121.737 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1271.960060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.960060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.337945 (E_RNA) where: Base-Base interactions energy: -906.368 where: short stacking energy: -368.843 Base-Backbone interact. energy: -1.377 local terms energy: -364.593022 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -104.068 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1245.059691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.059691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.779066 (E_RNA) where: Base-Base interactions energy: -890.620 where: short stacking energy: -389.660 Base-Backbone interact. energy: 0.568 local terms energy: -357.726893 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -109.783 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1226.739752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.739752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.839829 (E_RNA) where: Base-Base interactions energy: -871.156 where: short stacking energy: -361.571 Base-Backbone interact. energy: 2.810 local terms energy: -361.493814 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -105.980 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1185.229716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.229716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.206614 (E_RNA) where: Base-Base interactions energy: -846.303 where: short stacking energy: -343.950 Base-Backbone interact. energy: 2.428 local terms energy: -342.332237 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -51.818 tors. eta vs tors. theta energy: -97.252 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1174.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.656451 (E_RNA) where: Base-Base interactions energy: -826.523 where: short stacking energy: -332.276 Base-Backbone interact. energy: 0.910 local terms energy: -352.042871 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -77.393 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -98.870 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1077.913463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.913463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.000141 (E_RNA) where: Base-Base interactions energy: -757.444 where: short stacking energy: -292.585 Base-Backbone interact. energy: -0.298 local terms energy: -325.258352 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -54.129 tors. eta vs tors. theta energy: -83.591 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1061.706616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.706616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.800402 (E_RNA) where: Base-Base interactions energy: -771.671 where: short stacking energy: -302.051 Base-Backbone interact. energy: -1.313 local terms energy: -290.816500 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -84.412 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1070.094237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.094237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.775909 (E_RNA) where: Base-Base interactions energy: -787.305 where: short stacking energy: -297.298 Base-Backbone interact. energy: -0.818 local terms energy: -285.653164 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -86.226 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -988.458043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.458043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.302700 (E_RNA) where: Base-Base interactions energy: -715.659 where: short stacking energy: -285.792 Base-Backbone interact. energy: 0.774 local terms energy: -284.417860 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -65.309 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1297.190851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.190851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.273855 (E_RNA) where: Base-Base interactions energy: -915.746 where: short stacking energy: -378.428 Base-Backbone interact. energy: -1.095 local terms energy: -381.432565 where: bonds (distance) C4'-P energy: -72.143 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -78.370 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -107.518 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1290.954230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.954230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.748238 (E_RNA) where: Base-Base interactions energy: -909.643 where: short stacking energy: -385.035 Base-Backbone interact. energy: -0.486 local terms energy: -381.619322 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -57.960 tors. eta vs tors. theta energy: -113.379 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1229.802328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.802328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.372063 (E_RNA) where: Base-Base interactions energy: -866.121 where: short stacking energy: -355.995 Base-Backbone interact. energy: -1.977 local terms energy: -365.274451 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -67.042 flat angles C4'-P-C4' energy: -74.077 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -105.799 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1202.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.577965 (E_RNA) where: Base-Base interactions energy: -865.351 where: short stacking energy: -345.676 Base-Backbone interact. energy: -0.509 local terms energy: -337.867239 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -104.113 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1188.073583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.073583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.349114 (E_RNA) where: Base-Base interactions energy: -861.906 where: short stacking energy: -348.376 Base-Backbone interact. energy: -0.196 local terms energy: -328.247109 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -100.807 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1176.069691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.069691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.766173 (E_RNA) where: Base-Base interactions energy: -853.517 where: short stacking energy: -338.821 Base-Backbone interact. energy: -0.358 local terms energy: -324.891632 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -96.966 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1062.681144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.681144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.596465 (E_RNA) where: Base-Base interactions energy: -763.996 where: short stacking energy: -288.648 Base-Backbone interact. energy: -0.840 local terms energy: -304.760589 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 6.915 (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: 344 Temperature: 1.250000 Total energy: -1076.334956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.334956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.297576 (E_RNA) where: Base-Base interactions energy: -793.314 where: short stacking energy: -306.457 Base-Backbone interact. energy: 0.090 local terms energy: -285.073831 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 1.963 (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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1057.515649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.515649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.844062 (E_RNA) where: Base-Base interactions energy: -750.178 where: short stacking energy: -313.339 Base-Backbone interact. energy: -0.550 local terms energy: -310.116874 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -92.403 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1017.872403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.872403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.006511 (E_RNA) where: Base-Base interactions energy: -751.989 where: short stacking energy: -306.993 Base-Backbone interact. energy: -2.585 local terms energy: -266.432719 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -81.272 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1304.230311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.230311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.693433 (E_RNA) where: Base-Base interactions energy: -911.043 where: short stacking energy: -384.934 Base-Backbone interact. energy: -1.133 local terms energy: -392.517473 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -79.408 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -112.725 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1293.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.383689 (E_RNA) where: Base-Base interactions energy: -924.198 where: short stacking energy: -375.172 Base-Backbone interact. energy: -1.301 local terms energy: -370.884598 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -108.685 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1239.682034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.682034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.898891 (E_RNA) where: Base-Base interactions energy: -879.828 where: short stacking energy: -357.211 Base-Backbone interact. energy: -2.100 local terms energy: -360.970849 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -109.473 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1196.235002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.235002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.623538 (E_RNA) where: Base-Base interactions energy: -866.228 where: short stacking energy: -342.475 Base-Backbone interact. energy: -0.184 local terms energy: -332.212229 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1190.229015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.229015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.887882 (E_RNA) where: Base-Base interactions energy: -847.503 where: short stacking energy: -332.917 Base-Backbone interact. energy: -2.068 local terms energy: -343.317326 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -100.124 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1191.468018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.468018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.718070 (E_RNA) where: Base-Base interactions energy: -852.587 where: short stacking energy: -358.995 Base-Backbone interact. energy: -0.475 local terms energy: -341.656561 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -76.935 flat angles P-C4'-P energy: -54.580 tors. eta vs tors. theta energy: -108.194 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1080.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.261680 (E_RNA) where: Base-Base interactions energy: -788.745 where: short stacking energy: -309.056 Base-Backbone interact. energy: -0.022 local terms energy: -297.494634 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -87.105 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1092.717976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.717976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.157037 (E_RNA) where: Base-Base interactions energy: -774.760 where: short stacking energy: -309.957 Base-Backbone interact. energy: -0.849 local terms energy: -324.547730 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -86.921 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1036.798594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.798594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.054173 (E_RNA) where: Base-Base interactions energy: -742.316 where: short stacking energy: -280.746 Base-Backbone interact. energy: 1.442 local terms energy: -302.180443 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -81.234 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1026.076398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.076398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.842253 (E_RNA) where: Base-Base interactions energy: -749.553 where: short stacking energy: -300.144 Base-Backbone interact. energy: -1.511 local terms energy: -279.778372 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 4.766 (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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1314.685087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.685087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.229830 (E_RNA) where: Base-Base interactions energy: -935.642 where: short stacking energy: -392.347 Base-Backbone interact. energy: -0.588 local terms energy: -378.999738 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -109.717 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1315.596340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.596340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.648279 (E_RNA) where: Base-Base interactions energy: -933.843 where: short stacking energy: -383.614 Base-Backbone interact. energy: -2.807 local terms energy: -381.997734 where: bonds (distance) C4'-P energy: -71.381 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -62.302 tors. eta vs tors. theta energy: -110.046 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1266.404515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.404515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.720860 (E_RNA) where: Base-Base interactions energy: -901.823 where: short stacking energy: -378.288 Base-Backbone interact. energy: -1.240 local terms energy: -367.657889 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -118.732 Dist. restrs. and SS energy: 4.316 (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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1190.604370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.604370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.467780 (E_RNA) where: Base-Base interactions energy: -835.811 where: short stacking energy: -344.676 Base-Backbone interact. energy: 0.271 local terms energy: -356.927874 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -99.570 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1208.745301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.745301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.743768 (E_RNA) where: Base-Base interactions energy: -852.113 where: short stacking energy: -361.911 Base-Backbone interact. energy: -0.803 local terms energy: -356.828722 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -112.933 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1163.898745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.898745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.913338 (E_RNA) where: Base-Base interactions energy: -849.216 where: short stacking energy: -342.544 Base-Backbone interact. energy: -0.436 local terms energy: -319.261529 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1075.945730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.945730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.970407 (E_RNA) where: Base-Base interactions energy: -759.580 where: short stacking energy: -293.383 Base-Backbone interact. energy: -0.792 local terms energy: -323.598653 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -84.695 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1059.929123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.929123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.429349 (E_RNA) where: Base-Base interactions energy: -739.321 where: short stacking energy: -309.804 Base-Backbone interact. energy: 2.413 local terms energy: -334.521302 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -91.604 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1021.253465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.253465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.833046 (E_RNA) where: Base-Base interactions energy: -746.249 where: short stacking energy: -279.861 Base-Backbone interact. energy: -0.209 local terms energy: -282.374759 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 7.580 (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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1014.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.604158 (E_RNA) where: Base-Base interactions energy: -753.500 where: short stacking energy: -295.690 Base-Backbone interact. energy: -2.040 local terms energy: -272.064299 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 12.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1314.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.481549 (E_RNA) where: Base-Base interactions energy: -932.723 where: short stacking energy: -394.965 Base-Backbone interact. energy: -1.241 local terms energy: -381.849855 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -84.213 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -112.887 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1255.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.141760 (E_RNA) where: Base-Base interactions energy: -902.455 where: short stacking energy: -376.056 Base-Backbone interact. energy: -0.997 local terms energy: -356.689305 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -102.708 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1286.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.176819 (E_RNA) where: Base-Base interactions energy: -915.979 where: short stacking energy: -384.732 Base-Backbone interact. energy: 1.353 local terms energy: -375.551173 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -77.789 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -114.108 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1229.515562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.515562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.138841 (E_RNA) where: Base-Base interactions energy: -868.635 where: short stacking energy: -368.879 Base-Backbone interact. energy: -1.097 local terms energy: -360.523068 where: bonds (distance) C4'-P energy: -64.356 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -118.655 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1190.385507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.385507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.027721 (E_RNA) where: Base-Base interactions energy: -836.806 where: short stacking energy: -346.549 Base-Backbone interact. energy: -0.479 local terms energy: -355.545346 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -107.001 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1171.095512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.095512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.981810 (E_RNA) where: Base-Base interactions energy: -837.895 where: short stacking energy: -344.898 Base-Backbone interact. energy: 0.313 local terms energy: -334.399726 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -106.106 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1101.829340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.829340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.178473 (E_RNA) where: Base-Base interactions energy: -789.100 where: short stacking energy: -315.682 Base-Backbone interact. energy: -2.467 local terms energy: -315.611073 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 5.349 (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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1066.671004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.671004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.922845 (E_RNA) where: Base-Base interactions energy: -761.025 where: short stacking energy: -301.133 Base-Backbone interact. energy: 2.939 local terms energy: -312.837619 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -93.257 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1014.727882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.727882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.414982 (E_RNA) where: Base-Base interactions energy: -731.079 where: short stacking energy: -286.106 Base-Backbone interact. energy: 0.500 local terms energy: -291.835533 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1020.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.558961 (E_RNA) where: Base-Base interactions energy: -735.108 where: short stacking energy: -264.023 Base-Backbone interact. energy: 0.678 local terms energy: -291.128743 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1315.147898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.147898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.676190 (E_RNA) where: Base-Base interactions energy: -925.981 where: short stacking energy: -379.692 Base-Backbone interact. energy: -0.940 local terms energy: -388.754980 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -112.440 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1267.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.295605 (E_RNA) where: Base-Base interactions energy: -895.798 where: short stacking energy: -379.885 Base-Backbone interact. energy: -1.066 local terms energy: -371.430743 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -110.672 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1277.959468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.810049 (E_RNA) where: Base-Base interactions energy: -918.025 where: short stacking energy: -382.446 Base-Backbone interact. energy: -0.904 local terms energy: -359.881543 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -113.357 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1222.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.417592 (E_RNA) where: Base-Base interactions energy: -861.604 where: short stacking energy: -356.434 Base-Backbone interact. energy: -0.334 local terms energy: -365.479876 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -101.534 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1173.216323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.216323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.923013 (E_RNA) where: Base-Base interactions energy: -820.864 where: short stacking energy: -323.346 Base-Backbone interact. energy: -0.497 local terms energy: -353.562292 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -96.327 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1169.798535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.798535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.047038 (E_RNA) where: Base-Base interactions energy: -836.834 where: short stacking energy: -350.270 Base-Backbone interact. energy: 0.141 local terms energy: -334.354282 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -102.240 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1086.457289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.457289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.122799 (E_RNA) where: Base-Base interactions energy: -810.602 where: short stacking energy: -318.266 Base-Backbone interact. energy: 6.688 local terms energy: -286.208623 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1063.181214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.181214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.378909 (E_RNA) where: Base-Base interactions energy: -774.707 where: short stacking energy: -301.072 Base-Backbone interact. energy: -1.750 local terms energy: -287.922409 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1044.378048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.378048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.900711 (E_RNA) where: Base-Base interactions energy: -759.864 where: short stacking energy: -291.269 Base-Backbone interact. energy: -0.682 local terms energy: -286.354533 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -87.735 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1012.603833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.603833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.164636 (E_RNA) where: Base-Base interactions energy: -744.644 where: short stacking energy: -290.418 Base-Backbone interact. energy: 1.699 local terms energy: -288.220183 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -74.370 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1340.236735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.236735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.324119 (E_RNA) where: Base-Base interactions energy: -937.073 where: short stacking energy: -384.310 Base-Backbone interact. energy: -0.140 local terms energy: -404.111067 where: bonds (distance) C4'-P energy: -70.062 bonds (distance) P-C4' energy: -76.575 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -63.386 tors. eta vs tors. theta energy: -112.684 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1282.645463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.645463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.024734 (E_RNA) where: Base-Base interactions energy: -922.548 where: short stacking energy: -389.361 Base-Backbone interact. energy: 2.111 local terms energy: -362.588494 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -110.539 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1261.985679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.985679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.825773 (E_RNA) where: Base-Base interactions energy: -897.553 where: short stacking energy: -375.377 Base-Backbone interact. energy: -0.321 local terms energy: -364.951849 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -110.002 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1208.561299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.561299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.362656 (E_RNA) where: Base-Base interactions energy: -860.817 where: short stacking energy: -350.945 Base-Backbone interact. energy: -0.472 local terms energy: -349.073096 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -70.865 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -97.959 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1210.250129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.949459 (E_RNA) where: Base-Base interactions energy: -872.146 where: short stacking energy: -370.087 Base-Backbone interact. energy: -0.598 local terms energy: -341.205286 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -110.128 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1167.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.390463 (E_RNA) where: Base-Base interactions energy: -852.157 where: short stacking energy: -347.305 Base-Backbone interact. energy: 0.690 local terms energy: -317.923698 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -96.978 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1096.534323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.534323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.467036 (E_RNA) where: Base-Base interactions energy: -773.922 where: short stacking energy: -314.711 Base-Backbone interact. energy: 0.573 local terms energy: -327.117545 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -90.948 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1077.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.259025 (E_RNA) where: Base-Base interactions energy: -763.512 where: short stacking energy: -313.693 Base-Backbone interact. energy: 6.714 local terms energy: -323.460747 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -97.093 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1043.242903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.242903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.525361 (E_RNA) where: Base-Base interactions energy: -752.051 where: short stacking energy: -302.605 Base-Backbone interact. energy: 2.230 local terms energy: -296.704192 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -90.153 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1000.107581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.107581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.889107 (E_RNA) where: Base-Base interactions energy: -730.245 where: short stacking energy: -291.866 Base-Backbone interact. energy: -0.540 local terms energy: -277.376126 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1328.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.715138 (E_RNA) where: Base-Base interactions energy: -936.403 where: short stacking energy: -390.195 Base-Backbone interact. energy: -0.977 local terms energy: -391.335900 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -79.733 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -119.018 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1279.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.288866 (E_RNA) where: Base-Base interactions energy: -914.311 where: short stacking energy: -384.854 Base-Backbone interact. energy: -1.389 local terms energy: -364.588883 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -76.646 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -111.945 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1250.771587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.771587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.616511 (E_RNA) where: Base-Base interactions energy: -865.691 where: short stacking energy: -368.533 Base-Backbone interact. energy: -0.258 local terms energy: -385.667352 where: bonds (distance) C4'-P energy: -71.780 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -77.403 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -115.678 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1218.493502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.493502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.969290 (E_RNA) where: Base-Base interactions energy: -863.454 where: short stacking energy: -356.282 Base-Backbone interact. energy: -0.483 local terms energy: -357.031922 where: bonds (distance) C4'-P energy: -65.742 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -104.694 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1203.060142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.060142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.639286 (E_RNA) where: Base-Base interactions energy: -851.190 where: short stacking energy: -338.438 Base-Backbone interact. energy: -1.996 local terms energy: -353.452432 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -57.380 tors. eta vs tors. theta energy: -101.822 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1170.357592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.357592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.875162 (E_RNA) where: Base-Base interactions energy: -842.470 where: short stacking energy: -340.813 Base-Backbone interact. energy: -1.130 local terms energy: -327.275378 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -100.051 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1088.681643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.681643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.197425 (E_RNA) where: Base-Base interactions energy: -781.142 where: short stacking energy: -313.246 Base-Backbone interact. energy: -3.465 local terms energy: -311.590616 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1061.312162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.312162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.391890 (E_RNA) where: Base-Base interactions energy: -767.143 where: short stacking energy: -289.462 Base-Backbone interact. energy: -0.314 local terms energy: -295.934517 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1048.138703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.138703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.123887 (E_RNA) where: Base-Base interactions energy: -763.144 where: short stacking energy: -294.190 Base-Backbone interact. energy: -0.837 local terms energy: -289.789211 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1042.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.609876 (E_RNA) where: Base-Base interactions energy: -755.461 where: short stacking energy: -286.824 Base-Backbone interact. energy: 1.625 local terms energy: -291.773055 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1301.806992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.806992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.439252 (E_RNA) where: Base-Base interactions energy: -917.463 where: short stacking energy: -385.325 Base-Backbone interact. energy: -0.110 local terms energy: -384.866476 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -77.464 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -111.168 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1264.886524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.521019 (E_RNA) where: Base-Base interactions energy: -891.441 where: short stacking energy: -383.564 Base-Backbone interact. energy: -0.250 local terms energy: -373.830306 where: bonds (distance) C4'-P energy: -67.112 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -107.200 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1268.509822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.509822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.494145 (E_RNA) where: Base-Base interactions energy: -897.858 where: short stacking energy: -379.715 Base-Backbone interact. energy: 3.803 local terms energy: -375.438652 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -111.606 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1211.267994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.267994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.908824 (E_RNA) where: Base-Base interactions energy: -862.056 where: short stacking energy: -357.650 Base-Backbone interact. energy: -0.150 local terms energy: -349.703216 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -99.220 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1180.001984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.001984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.752719 (E_RNA) where: Base-Base interactions energy: -850.478 where: short stacking energy: -344.370 Base-Backbone interact. energy: -0.236 local terms energy: -332.038809 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -102.686 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1171.902254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.677643 (E_RNA) where: Base-Base interactions energy: -824.941 where: short stacking energy: -334.793 Base-Backbone interact. energy: -0.470 local terms energy: -347.267407 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -104.848 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1079.676275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.676275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.781347 (E_RNA) where: Base-Base interactions energy: -775.141 where: short stacking energy: -300.319 Base-Backbone interact. energy: -2.826 local terms energy: -304.814224 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -84.493 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1078.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.142610 (E_RNA) where: Base-Base interactions energy: -771.098 where: short stacking energy: -307.095 Base-Backbone interact. energy: 1.146 local terms energy: -312.190929 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -80.584 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1003.238646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.238646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.127941 (E_RNA) where: Base-Base interactions energy: -728.457 where: short stacking energy: -295.866 Base-Backbone interact. energy: -3.333 local terms energy: -278.338259 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1008.664263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.664263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.196846 (E_RNA) where: Base-Base interactions energy: -714.226 where: short stacking energy: -269.758 Base-Backbone interact. energy: -0.112 local terms energy: -299.858981 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -85.462 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1319.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.999883 (E_RNA) where: Base-Base interactions energy: -939.102 where: short stacking energy: -383.143 Base-Backbone interact. energy: 0.067 local terms energy: -380.964729 where: bonds (distance) C4'-P energy: -74.233 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -107.620 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1273.056549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.056549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.369136 (E_RNA) where: Base-Base interactions energy: -903.737 where: short stacking energy: -384.701 Base-Backbone interact. energy: -0.686 local terms energy: -368.945828 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -113.928 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1228.135333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.135333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.574468 (E_RNA) where: Base-Base interactions energy: -855.583 where: short stacking energy: -364.332 Base-Backbone interact. energy: -0.628 local terms energy: -372.363862 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -68.686 flat angles C4'-P-C4' energy: -77.058 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1214.416670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.446020 (E_RNA) where: Base-Base interactions energy: -863.766 where: short stacking energy: -358.252 Base-Backbone interact. energy: -1.323 local terms energy: -350.356726 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -106.390 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1187.721057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.721057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.469977 (E_RNA) where: Base-Base interactions energy: -841.181 where: short stacking energy: -351.052 Base-Backbone interact. energy: -1.119 local terms energy: -349.169733 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -73.643 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -52.097 tors. eta vs tors. theta energy: -102.803 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1173.788606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.788606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.364008 (E_RNA) where: Base-Base interactions energy: -841.528 where: short stacking energy: -345.720 Base-Backbone interact. energy: -1.015 local terms energy: -332.820798 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -106.326 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1089.396066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.396066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.595779 (E_RNA) where: Base-Base interactions energy: -775.189 where: short stacking energy: -311.315 Base-Backbone interact. energy: 0.201 local terms energy: -316.607755 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1064.487692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.487692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.919922 (E_RNA) where: Base-Base interactions energy: -764.468 where: short stacking energy: -289.168 Base-Backbone interact. energy: 4.390 local terms energy: -306.841535 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -995.430688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.430688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.332703 (E_RNA) where: Base-Base interactions energy: -708.219 where: short stacking energy: -266.930 Base-Backbone interact. energy: 0.532 local terms energy: -294.646262 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 6.902 (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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -992.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.339887 (E_RNA) where: Base-Base interactions energy: -740.499 where: short stacking energy: -282.475 Base-Backbone interact. energy: -2.534 local terms energy: -256.306677 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1332.074644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.074644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.567826 (E_RNA) where: Base-Base interactions energy: -944.042 where: short stacking energy: -391.845 Base-Backbone interact. energy: -1.795 local terms energy: -386.730879 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -114.382 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1261.719294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.719294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.535251 (E_RNA) where: Base-Base interactions energy: -890.662 where: short stacking energy: -371.365 Base-Backbone interact. energy: -0.896 local terms energy: -370.977150 where: bonds (distance) C4'-P energy: -67.995 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -109.293 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1248.560901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.560901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.859274 (E_RNA) where: Base-Base interactions energy: -884.061 where: short stacking energy: -350.748 Base-Backbone interact. energy: -0.776 local terms energy: -367.022285 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -105.972 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1225.150382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.150382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.114262 (E_RNA) where: Base-Base interactions energy: -876.007 where: short stacking energy: -365.140 Base-Backbone interact. energy: -0.014 local terms energy: -350.093033 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -108.901 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1203.128400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.406377 (E_RNA) where: Base-Base interactions energy: -846.104 where: short stacking energy: -343.675 Base-Backbone interact. energy: -1.338 local terms energy: -356.964142 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -107.730 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1188.589309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.589309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.998570 (E_RNA) where: Base-Base interactions energy: -833.926 where: short stacking energy: -353.202 Base-Backbone interact. energy: -1.163 local terms energy: -354.909678 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -111.115 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1075.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.077134 (E_RNA) where: Base-Base interactions energy: -774.219 where: short stacking energy: -310.573 Base-Backbone interact. energy: 6.271 local terms energy: -309.128871 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1096.074859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.074859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.358338 (E_RNA) where: Base-Base interactions energy: -793.155 where: short stacking energy: -312.137 Base-Backbone interact. energy: -1.423 local terms energy: -303.050998 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -89.847 Dist. restrs. and SS energy: 1.283 (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: 353 Temperature: 1.300000 Total energy: -1002.478362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.478362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.312233 (E_RNA) where: Base-Base interactions energy: -720.343 where: short stacking energy: -260.578 Base-Backbone interact. energy: -1.933 local terms energy: -289.035989 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -977.884901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.884901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.197161 (E_RNA) where: Base-Base interactions energy: -720.970 where: short stacking energy: -262.085 Base-Backbone interact. energy: -0.719 local terms energy: -261.508181 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1308.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.172571 (E_RNA) where: Base-Base interactions energy: -932.465 where: short stacking energy: -374.852 Base-Backbone interact. energy: -1.601 local terms energy: -375.106634 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -106.577 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1261.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.371640 (E_RNA) where: Base-Base interactions energy: -891.887 where: short stacking energy: -366.198 Base-Backbone interact. energy: -1.053 local terms energy: -369.431505 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -70.745 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -54.971 tors. eta vs tors. theta energy: -101.455 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1254.117879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.117879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.958757 (E_RNA) where: Base-Base interactions energy: -877.534 where: short stacking energy: -372.212 Base-Backbone interact. energy: 0.511 local terms energy: -377.935901 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -74.622 flat angles C4'-P-C4' energy: -74.895 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -105.883 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1218.137753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.137753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.775870 (E_RNA) where: Base-Base interactions energy: -858.047 where: short stacking energy: -374.516 Base-Backbone interact. energy: -0.856 local terms energy: -359.873039 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -117.753 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1187.328888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.328888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.431409 (E_RNA) where: Base-Base interactions energy: -840.362 where: short stacking energy: -336.174 Base-Backbone interact. energy: -1.359 local terms energy: -346.710592 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -102.499 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1179.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.421959 (E_RNA) where: Base-Base interactions energy: -844.737 where: short stacking energy: -344.964 Base-Backbone interact. energy: -1.058 local terms energy: -336.626152 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -100.901 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1101.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.924745 (E_RNA) where: Base-Base interactions energy: -796.361 where: short stacking energy: -308.187 Base-Backbone interact. energy: -0.658 local terms energy: -310.905322 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1074.159704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.159704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.454235 (E_RNA) where: Base-Base interactions energy: -749.853 where: short stacking energy: -302.590 Base-Backbone interact. energy: -0.511 local terms energy: -328.090048 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -98.450 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1021.842694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.842694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.976829 (E_RNA) where: Base-Base interactions energy: -753.293 where: short stacking energy: -284.336 Base-Backbone interact. energy: -0.680 local terms energy: -271.003724 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -996.783093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.783093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.744934 (E_RNA) where: Base-Base interactions energy: -719.196 where: short stacking energy: -276.769 Base-Backbone interact. energy: 2.204 local terms energy: -283.753119 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 3.962 (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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1306.687954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.184795 (E_RNA) where: Base-Base interactions energy: -922.766 where: short stacking energy: -390.182 Base-Backbone interact. energy: 0.988 local terms energy: -385.407433 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -75.929 flat angles C4'-P-C4' energy: -83.016 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -115.501 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1292.055617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.055617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.982546 (E_RNA) where: Base-Base interactions energy: -911.197 where: short stacking energy: -379.620 Base-Backbone interact. energy: -2.188 local terms energy: -379.597898 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -78.244 flat angles P-C4'-P energy: -58.574 tors. eta vs tors. theta energy: -114.932 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1244.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.483639 (E_RNA) where: Base-Base interactions energy: -868.420 where: short stacking energy: -363.197 Base-Backbone interact. energy: -0.385 local terms energy: -375.678423 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -107.471 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1216.079726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.079726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.090517 (E_RNA) where: Base-Base interactions energy: -863.327 where: short stacking energy: -356.363 Base-Backbone interact. energy: -0.856 local terms energy: -352.907037 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -110.650 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1209.672203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.672203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.617927 (E_RNA) where: Base-Base interactions energy: -857.887 where: short stacking energy: -360.257 Base-Backbone interact. energy: -0.529 local terms energy: -352.202469 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -111.953 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1184.397867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.397867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.997461 (E_RNA) where: Base-Base interactions energy: -851.191 where: short stacking energy: -354.876 Base-Backbone interact. energy: 0.100 local terms energy: -334.906290 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -102.333 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1090.720953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.720953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.383709 (E_RNA) where: Base-Base interactions energy: -768.279 where: short stacking energy: -306.757 Base-Backbone interact. energy: -0.692 local terms energy: -328.412129 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -92.946 Dist. restrs. and SS energy: 6.663 (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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1054.717264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.717264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.402372 (E_RNA) where: Base-Base interactions energy: -779.466 where: short stacking energy: -294.957 Base-Backbone interact. energy: 2.504 local terms energy: -283.440286 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1058.798483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.798483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.334964 (E_RNA) where: Base-Base interactions energy: -764.669 where: short stacking energy: -308.765 Base-Backbone interact. energy: 1.688 local terms energy: -299.353916 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -91.318 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1020.613987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.613987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.105072 (E_RNA) where: Base-Base interactions energy: -743.686 where: short stacking energy: -289.247 Base-Backbone interact. energy: 3.300 local terms energy: -289.719389 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: 9.491 (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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1318.007616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.007616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.749375 (E_RNA) where: Base-Base interactions energy: -926.447 where: short stacking energy: -382.492 Base-Backbone interact. energy: -1.041 local terms energy: -391.262271 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -113.438 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1295.626822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.626822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.112622 (E_RNA) where: Base-Base interactions energy: -907.802 where: short stacking energy: -370.796 Base-Backbone interact. energy: -0.069 local terms energy: -388.241876 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -81.983 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1240.442226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.442226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.078959 (E_RNA) where: Base-Base interactions energy: -862.107 where: short stacking energy: -351.865 Base-Backbone interact. energy: 0.279 local terms energy: -379.250651 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -59.241 tors. eta vs tors. theta energy: -108.359 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1226.159013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.159013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.271325 (E_RNA) where: Base-Base interactions energy: -886.289 where: short stacking energy: -376.556 Base-Backbone interact. energy: -0.247 local terms energy: -340.735049 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -104.989 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1192.486061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.486061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.017225 (E_RNA) where: Base-Base interactions energy: -846.198 where: short stacking energy: -346.902 Base-Backbone interact. energy: -0.644 local terms energy: -346.174974 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -66.621 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -106.097 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1177.560034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.560034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.617115 (E_RNA) where: Base-Base interactions energy: -849.281 where: short stacking energy: -352.060 Base-Backbone interact. energy: -1.287 local terms energy: -329.049547 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -107.165 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1082.966352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.966352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.473226 (E_RNA) where: Base-Base interactions energy: -776.584 where: short stacking energy: -309.899 Base-Backbone interact. energy: 6.726 local terms energy: -314.614443 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -88.684 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1075.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.672960 (E_RNA) where: Base-Base interactions energy: -785.278 where: short stacking energy: -309.272 Base-Backbone interact. energy: 0.650 local terms energy: -296.044239 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1047.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.647984 (E_RNA) where: Base-Base interactions energy: -754.659 where: short stacking energy: -289.645 Base-Backbone interact. energy: -0.527 local terms energy: -294.461693 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -83.497 Dist. restrs. and SS energy: 2.455 (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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -998.449089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.068111 (E_RNA) where: Base-Base interactions energy: -741.311 where: short stacking energy: -314.948 Base-Backbone interact. energy: -0.049 local terms energy: -262.708341 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: 5.619 (S_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: 357 Temperature: 0.900000 Total energy: -1311.154704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.154704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.379747 (E_RNA) where: Base-Base interactions energy: -914.859 where: short stacking energy: -382.683 Base-Backbone interact. energy: -0.687 local terms energy: -395.834044 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -113.308 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1294.341398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.341398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.789122 (E_RNA) where: Base-Base interactions energy: -910.462 where: short stacking energy: -377.124 Base-Backbone interact. energy: 0.596 local terms energy: -385.922417 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -113.585 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: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1225.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.370557 (E_RNA) where: Base-Base interactions energy: -860.956 where: short stacking energy: -356.112 Base-Backbone interact. energy: -0.983 local terms energy: -364.431396 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -103.448 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1216.958830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.958830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.683626 (E_RNA) where: Base-Base interactions energy: -866.142 where: short stacking energy: -352.556 Base-Backbone interact. energy: 1.557 local terms energy: -353.098717 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -109.339 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1200.236630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.663229 (E_RNA) where: Base-Base interactions energy: -861.557 where: short stacking energy: -349.950 Base-Backbone interact. energy: 1.116 local terms energy: -340.222254 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -106.186 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1159.688333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.688333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.529209 (E_RNA) where: Base-Base interactions energy: -839.120 where: short stacking energy: -336.594 Base-Backbone interact. energy: -1.494 local terms energy: -320.914845 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -98.723 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1094.714677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.714677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.924842 (E_RNA) where: Base-Base interactions energy: -805.082 where: short stacking energy: -325.279 Base-Backbone interact. energy: -1.754 local terms energy: -289.089202 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -86.852 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1085.190484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.190484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.800167 (E_RNA) where: Base-Base interactions energy: -793.914 where: short stacking energy: -319.700 Base-Backbone interact. energy: -0.629 local terms energy: -296.256921 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -86.708 Dist. restrs. and SS energy: 5.610 (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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1044.776404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.776404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.389450 (E_RNA) where: Base-Base interactions energy: -765.167 where: short stacking energy: -296.585 Base-Backbone interact. energy: 3.933 local terms energy: -287.154983 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1014.356117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.356117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.730014 (E_RNA) where: Base-Base interactions energy: -752.200 where: short stacking energy: -305.726 Base-Backbone interact. energy: 0.054 local terms energy: -267.584645 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 5.374 (S_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: 358 Temperature: 0.900000 Total energy: -1329.313522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.313522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.959861 (E_RNA) where: Base-Base interactions energy: -933.507 where: short stacking energy: -390.749 Base-Backbone interact. energy: 1.265 local terms energy: -397.717590 where: bonds (distance) C4'-P energy: -64.294 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -116.219 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1291.004575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.004575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.668575 (E_RNA) where: Base-Base interactions energy: -922.444 where: short stacking energy: -389.005 Base-Backbone interact. energy: -0.640 local terms energy: -368.584508 where: bonds (distance) C4'-P energy: -67.870 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -109.837 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1231.451613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.451613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.133620 (E_RNA) where: Base-Base interactions energy: -872.823 where: short stacking energy: -368.515 Base-Backbone interact. energy: -1.411 local terms energy: -357.899374 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -104.703 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1231.007350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.007350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.159974 (E_RNA) where: Base-Base interactions energy: -863.989 where: short stacking energy: -355.285 Base-Backbone interact. energy: -1.729 local terms energy: -368.441640 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -81.005 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -107.404 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1201.578409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.578409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.458957 (E_RNA) where: Base-Base interactions energy: -858.338 where: short stacking energy: -359.967 Base-Backbone interact. energy: -0.557 local terms energy: -344.563749 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -107.071 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1159.215367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.215367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.064521 (E_RNA) where: Base-Base interactions energy: -819.116 where: short stacking energy: -321.276 Base-Backbone interact. energy: -0.285 local terms energy: -342.662673 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -95.985 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1090.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.017774 (E_RNA) where: Base-Base interactions energy: -778.211 where: short stacking energy: -308.780 Base-Backbone interact. energy: -1.170 local terms energy: -314.662332 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1111.958031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.958031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.403581 (E_RNA) where: Base-Base interactions energy: -805.474 where: short stacking energy: -316.578 Base-Backbone interact. energy: -0.855 local terms energy: -310.074108 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -87.116 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1049.826070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.826070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.320690 (E_RNA) where: Base-Base interactions energy: -764.341 where: short stacking energy: -304.513 Base-Backbone interact. energy: 2.322 local terms energy: -292.301029 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1016.152526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.152526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.557930 (E_RNA) where: Base-Base interactions energy: -736.439 where: short stacking energy: -278.321 Base-Backbone interact. energy: -1.978 local terms energy: -280.141158 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1301.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.231406 (E_RNA) where: Base-Base interactions energy: -925.113 where: short stacking energy: -403.525 Base-Backbone interact. energy: -0.714 local terms energy: -376.404582 where: bonds (distance) C4'-P energy: -63.766 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -74.272 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -118.014 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1299.647952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.647952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.888878 (E_RNA) where: Base-Base interactions energy: -915.424 where: short stacking energy: -387.788 Base-Backbone interact. energy: 1.200 local terms energy: -385.664534 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -115.330 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1234.397323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.397323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.980569 (E_RNA) where: Base-Base interactions energy: -874.606 where: short stacking energy: -365.710 Base-Backbone interact. energy: 0.407 local terms energy: -360.781844 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -110.862 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1218.630291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.630291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.867199 (E_RNA) where: Base-Base interactions energy: -843.419 where: short stacking energy: -346.305 Base-Backbone interact. energy: -0.470 local terms energy: -375.978806 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -108.957 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: 359 Temperature: 1.100000 Total energy: -1193.787815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.787815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.059393 (E_RNA) where: Base-Base interactions energy: -849.424 where: short stacking energy: -332.822 Base-Backbone interact. energy: -1.593 local terms energy: -347.043022 where: bonds (distance) C4'-P energy: -64.481 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -100.885 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1169.662994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.662994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.122243 (E_RNA) where: Base-Base interactions energy: -829.852 where: short stacking energy: -339.883 Base-Backbone interact. energy: -0.722 local terms energy: -340.548037 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -102.435 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: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1104.486255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.486255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.811488 (E_RNA) where: Base-Base interactions energy: -784.314 where: short stacking energy: -304.984 Base-Backbone interact. energy: 0.207 local terms energy: -324.704592 where: bonds (distance) C4'-P energy: -67.426 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -92.906 Dist. restrs. and SS energy: 4.325 (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: 359 Temperature: 1.250000 Total energy: -1039.157203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.157203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.021073 (E_RNA) where: Base-Base interactions energy: -750.417 where: short stacking energy: -287.666 Base-Backbone interact. energy: -0.850 local terms energy: -293.753706 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -81.566 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1057.327057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.327057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.029004 (E_RNA) where: Base-Base interactions energy: -758.338 where: short stacking energy: -297.157 Base-Backbone interact. energy: -0.161 local terms energy: -302.529660 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -89.753 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -975.856317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.856317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.546351 (E_RNA) where: Base-Base interactions energy: -703.741 where: short stacking energy: -260.258 Base-Backbone interact. energy: -0.504 local terms energy: -281.301175 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1318.518470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.518470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.312399 (E_RNA) where: Base-Base interactions energy: -934.288 where: short stacking energy: -392.486 Base-Backbone interact. energy: -1.198 local terms energy: -383.826249 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -112.396 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1275.986232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.986232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.717180 (E_RNA) where: Base-Base interactions energy: -898.023 where: short stacking energy: -378.623 Base-Backbone interact. energy: -0.328 local terms energy: -378.365841 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -109.706 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1234.328535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.328535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.943016 (E_RNA) where: Base-Base interactions energy: -862.250 where: short stacking energy: -369.974 Base-Backbone interact. energy: -0.288 local terms energy: -372.404791 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -108.707 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1226.554754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.554754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.135347 (E_RNA) where: Base-Base interactions energy: -869.199 where: short stacking energy: -364.198 Base-Backbone interact. energy: 8.038 local terms energy: -365.975107 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -50.781 tors. eta vs tors. theta energy: -107.075 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1174.384549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.384549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.527086 (E_RNA) where: Base-Base interactions energy: -830.810 where: short stacking energy: -338.859 Base-Backbone interact. energy: -1.490 local terms energy: -343.227240 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -72.151 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -91.712 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1185.031294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.031294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.085182 (E_RNA) where: Base-Base interactions energy: -844.981 where: short stacking energy: -343.811 Base-Backbone interact. energy: 0.161 local terms energy: -343.265542 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -104.414 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1083.947413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.947413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.503976 (E_RNA) where: Base-Base interactions energy: -781.945 where: short stacking energy: -309.508 Base-Backbone interact. energy: -1.548 local terms energy: -304.010224 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -93.691 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1054.244486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.244486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.175309 (E_RNA) where: Base-Base interactions energy: -751.918 where: short stacking energy: -299.834 Base-Backbone interact. energy: 0.900 local terms energy: -306.157018 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -67.956 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1009.305752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.305752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.891960 (E_RNA) where: Base-Base interactions energy: -733.087 where: short stacking energy: -293.275 Base-Backbone interact. energy: -0.671 local terms energy: -279.134436 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1001.551653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.551653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.974856 (E_RNA) where: Base-Base interactions energy: -707.089 where: short stacking energy: -271.726 Base-Backbone interact. energy: -1.139 local terms energy: -298.746885 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -83.405 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1312.030573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.030573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.506608 (E_RNA) where: Base-Base interactions energy: -927.539 where: short stacking energy: -363.360 Base-Backbone interact. energy: -1.587 local terms energy: -383.380496 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -77.059 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -110.022 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1269.305819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.305819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.133562 (E_RNA) where: Base-Base interactions energy: -895.681 where: short stacking energy: -384.430 Base-Backbone interact. energy: -0.997 local terms energy: -373.456062 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -112.962 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1216.308998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.308998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.093506 (E_RNA) where: Base-Base interactions energy: -870.421 where: short stacking energy: -368.727 Base-Backbone interact. energy: -1.711 local terms energy: -344.961244 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -106.829 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1233.424310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.424310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.473467 (E_RNA) where: Base-Base interactions energy: -872.023 where: short stacking energy: -362.251 Base-Backbone interact. energy: -0.801 local terms energy: -361.649388 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -103.808 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1204.050371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.050371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.594234 (E_RNA) where: Base-Base interactions energy: -855.119 where: short stacking energy: -339.549 Base-Backbone interact. energy: -1.611 local terms energy: -351.864780 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -71.854 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1188.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.863594 (E_RNA) where: Base-Base interactions energy: -859.245 where: short stacking energy: -350.375 Base-Backbone interact. energy: 0.218 local terms energy: -331.836971 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -101.109 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1082.484367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.484367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.956124 (E_RNA) where: Base-Base interactions energy: -766.043 where: short stacking energy: -310.346 Base-Backbone interact. energy: 4.038 local terms energy: -322.950658 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -90.489 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1082.287409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.287409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.280869 (E_RNA) where: Base-Base interactions energy: -773.893 where: short stacking energy: -312.476 Base-Backbone interact. energy: -0.428 local terms energy: -311.959909 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1036.148049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.148049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.689245 (E_RNA) where: Base-Base interactions energy: -736.930 where: short stacking energy: -288.104 Base-Backbone interact. energy: -0.790 local terms energy: -304.095478 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -64.840 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -87.519 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1018.288943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.288943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.753593 (E_RNA) where: Base-Base interactions energy: -756.202 where: short stacking energy: -303.956 Base-Backbone interact. energy: -1.255 local terms energy: -265.296595 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -83.725 Dist. restrs. and SS energy: 4.465 (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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1311.246641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.246641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.129644 (E_RNA) where: Base-Base interactions energy: -925.958 where: short stacking energy: -381.185 Base-Backbone interact. energy: -0.065 local terms energy: -386.106743 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -112.602 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1272.368001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.368001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.927772 (E_RNA) where: Base-Base interactions energy: -906.366 where: short stacking energy: -366.827 Base-Backbone interact. energy: -0.809 local terms energy: -365.752747 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -107.048 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: 362 Temperature: 1.000000 Total energy: -1207.973566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.973566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.776379 (E_RNA) where: Base-Base interactions energy: -845.036 where: short stacking energy: -335.150 Base-Backbone interact. energy: -1.051 local terms energy: -362.689188 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -60.944 tors. eta vs tors. theta energy: -101.155 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1214.386539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.386539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.004840 (E_RNA) where: Base-Base interactions energy: -843.248 where: short stacking energy: -347.504 Base-Backbone interact. energy: -0.602 local terms energy: -371.154596 where: bonds (distance) C4'-P energy: -71.221 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -73.036 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1211.476665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.476665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.906640 (E_RNA) where: Base-Base interactions energy: -861.936 where: short stacking energy: -346.659 Base-Backbone interact. energy: -0.233 local terms energy: -351.737731 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -52.331 tors. eta vs tors. theta energy: -102.246 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1171.570983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.570983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.377262 (E_RNA) where: Base-Base interactions energy: -832.558 where: short stacking energy: -326.848 Base-Backbone interact. energy: -0.434 local terms energy: -342.385910 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -105.051 Dist. restrs. and SS energy: 3.806 (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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1100.731775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.731775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.264625 (E_RNA) where: Base-Base interactions energy: -786.070 where: short stacking energy: -327.960 Base-Backbone interact. energy: -1.535 local terms energy: -314.659280 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -57.605 tors. eta vs tors. theta energy: -83.682 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1036.568453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.404357 (E_RNA) where: Base-Base interactions energy: -741.016 where: short stacking energy: -302.305 Base-Backbone interact. energy: 5.110 local terms energy: -306.498700 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1017.936664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.936664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.913697 (E_RNA) where: Base-Base interactions energy: -727.905 where: short stacking energy: -270.631 Base-Backbone interact. energy: -1.958 local terms energy: -293.050572 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -78.452 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1014.980051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.980051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.673499 (E_RNA) where: Base-Base interactions energy: -774.578 where: short stacking energy: -293.249 Base-Backbone interact. energy: 3.456 local terms energy: -246.551318 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1306.358539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.358539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.376636 (E_RNA) where: Base-Base interactions energy: -920.959 where: short stacking energy: -394.344 Base-Backbone interact. energy: -2.587 local terms energy: -383.830534 where: bonds (distance) C4'-P energy: -73.191 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -114.536 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1269.388325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.388325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.501289 (E_RNA) where: Base-Base interactions energy: -915.664 where: short stacking energy: -374.917 Base-Backbone interact. energy: 0.088 local terms energy: -355.925335 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -110.855 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1250.170734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.170734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.570140 (E_RNA) where: Base-Base interactions energy: -873.719 where: short stacking energy: -375.901 Base-Backbone interact. energy: -0.148 local terms energy: -376.703012 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -110.203 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1229.306840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.306840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.831529 (E_RNA) where: Base-Base interactions energy: -877.236 where: short stacking energy: -363.040 Base-Backbone interact. energy: -0.087 local terms energy: -354.508426 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -110.071 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1221.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.831417 (E_RNA) where: Base-Base interactions energy: -870.801 where: short stacking energy: -373.956 Base-Backbone interact. energy: -0.602 local terms energy: -351.428555 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -115.125 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1147.725932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.725932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.626726 (E_RNA) where: Base-Base interactions energy: -812.619 where: short stacking energy: -325.463 Base-Backbone interact. energy: -2.200 local terms energy: -335.807752 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -98.824 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1106.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.559668 (E_RNA) where: Base-Base interactions energy: -805.367 where: short stacking energy: -323.132 Base-Backbone interact. energy: 0.383 local terms energy: -304.575455 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -84.098 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1064.091313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.091313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.563136 (E_RNA) where: Base-Base interactions energy: -772.887 where: short stacking energy: -316.194 Base-Backbone interact. energy: 1.938 local terms energy: -298.127378 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -84.638 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1036.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.338881 (E_RNA) where: Base-Base interactions energy: -753.430 where: short stacking energy: -294.643 Base-Backbone interact. energy: -1.108 local terms energy: -283.800835 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1016.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.109311 (E_RNA) where: Base-Base interactions energy: -734.007 where: short stacking energy: -293.173 Base-Backbone interact. energy: 1.849 local terms energy: -288.951188 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -88.114 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1309.202531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.202531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.223013 (E_RNA) where: Base-Base interactions energy: -911.857 where: short stacking energy: -379.234 Base-Backbone interact. energy: -0.880 local terms energy: -397.485749 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -87.624 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -116.553 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1280.607958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.607958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.128412 (E_RNA) where: Base-Base interactions energy: -916.352 where: short stacking energy: -354.116 Base-Backbone interact. energy: -0.593 local terms energy: -366.183844 where: bonds (distance) C4'-P energy: -61.903 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -112.386 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1226.224994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.224994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.934317 (E_RNA) where: Base-Base interactions energy: -867.309 where: short stacking energy: -364.904 Base-Backbone interact. energy: 0.832 local terms energy: -360.457594 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -108.317 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: 364 Temperature: 1.050000 Total energy: -1241.959123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.959123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.203578 (E_RNA) where: Base-Base interactions energy: -882.618 where: short stacking energy: -347.900 Base-Backbone interact. energy: -0.892 local terms energy: -361.693858 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -103.717 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1205.709333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.709333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.391164 (E_RNA) where: Base-Base interactions energy: -857.276 where: short stacking energy: -361.674 Base-Backbone interact. energy: -0.551 local terms energy: -348.564529 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -72.604 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -110.853 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1138.985123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.985123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.681610 (E_RNA) where: Base-Base interactions energy: -819.860 where: short stacking energy: -322.896 Base-Backbone interact. energy: -0.444 local terms energy: -319.377795 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -67.855 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -83.809 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1107.943623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.072434 (E_RNA) where: Base-Base interactions energy: -789.083 where: short stacking energy: -319.581 Base-Backbone interact. energy: 3.469 local terms energy: -324.458739 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -88.178 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1058.617890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.617890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.435790 (E_RNA) where: Base-Base interactions energy: -756.561 where: short stacking energy: -296.877 Base-Backbone interact. energy: -1.208 local terms energy: -303.667444 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1039.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.179769 (E_RNA) where: Base-Base interactions energy: -742.578 where: short stacking energy: -299.099 Base-Backbone interact. energy: -1.291 local terms energy: -298.310048 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -80.696 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1023.924171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.924171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.472333 (E_RNA) where: Base-Base interactions energy: -767.380 where: short stacking energy: -314.133 Base-Backbone interact. energy: 2.208 local terms energy: -264.300104 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -85.948 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1309.097067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.097067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.120406 (E_RNA) where: Base-Base interactions energy: -909.386 where: short stacking energy: -386.775 Base-Backbone interact. energy: 0.520 local terms energy: -401.254298 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -116.417 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1278.292680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.292680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.911453 (E_RNA) where: Base-Base interactions energy: -916.603 where: short stacking energy: -364.515 Base-Backbone interact. energy: -0.102 local terms energy: -364.206033 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -105.685 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1239.497285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.497285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.320078 (E_RNA) where: Base-Base interactions energy: -876.478 where: short stacking energy: -362.753 Base-Backbone interact. energy: -0.213 local terms energy: -363.629100 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -108.985 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1245.224098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.224098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.085517 (E_RNA) where: Base-Base interactions energy: -887.671 where: short stacking energy: -355.637 Base-Backbone interact. energy: -0.412 local terms energy: -358.001926 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -79.353 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -109.486 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1188.084293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.084293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.700144 (E_RNA) where: Base-Base interactions energy: -839.681 where: short stacking energy: -329.987 Base-Backbone interact. energy: 0.073 local terms energy: -349.092141 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -68.563 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1114.526380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.526380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.343540 (E_RNA) where: Base-Base interactions energy: -791.850 where: short stacking energy: -328.308 Base-Backbone interact. energy: -0.557 local terms energy: -322.936687 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -89.201 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1133.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.546169 (E_RNA) where: Base-Base interactions energy: -827.707 where: short stacking energy: -330.938 Base-Backbone interact. energy: -2.307 local terms energy: -304.532319 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1068.623028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.623028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.697652 (E_RNA) where: Base-Base interactions energy: -774.557 where: short stacking energy: -314.201 Base-Backbone interact. energy: 2.542 local terms energy: -300.683425 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -81.805 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1039.812794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.812794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.861000 (E_RNA) where: Base-Base interactions energy: -757.682 where: short stacking energy: -308.164 Base-Backbone interact. energy: 0.948 local terms energy: -288.126215 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -88.581 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1038.013358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.013358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.931410 (E_RNA) where: Base-Base interactions energy: -768.285 where: short stacking energy: -304.058 Base-Backbone interact. energy: 1.000 local terms energy: -280.646713 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -85.304 Dist. restrs. and SS energy: 9.918 (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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1322.478581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.478581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.908674 (E_RNA) where: Base-Base interactions energy: -935.669 where: short stacking energy: -400.047 Base-Backbone interact. energy: -0.387 local terms energy: -386.852691 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -114.525 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1253.925908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.925908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.487265 (E_RNA) where: Base-Base interactions energy: -887.894 where: short stacking energy: -361.574 Base-Backbone interact. energy: -0.838 local terms energy: -365.755457 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -61.213 tors. eta vs tors. theta energy: -113.561 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1238.408460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.408460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.502184 (E_RNA) where: Base-Base interactions energy: -872.837 where: short stacking energy: -363.983 Base-Backbone interact. energy: -1.819 local terms energy: -364.847066 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -67.506 flat angles C4'-P-C4' energy: -80.684 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -100.125 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: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1233.163304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.163304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.778490 (E_RNA) where: Base-Base interactions energy: -873.457 where: short stacking energy: -361.316 Base-Backbone interact. energy: -0.761 local terms energy: -359.560084 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -76.803 flat angles P-C4'-P energy: -55.907 tors. eta vs tors. theta energy: -104.190 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1185.488161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.488161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.511403 (E_RNA) where: Base-Base interactions energy: -837.238 where: short stacking energy: -328.561 Base-Backbone interact. energy: -0.550 local terms energy: -348.723847 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -99.734 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1124.274207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.274207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.668153 (E_RNA) where: Base-Base interactions energy: -784.962 where: short stacking energy: -317.991 Base-Backbone interact. energy: 0.360 local terms energy: -342.065503 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -93.083 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1115.412072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.412072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.450095 (E_RNA) where: Base-Base interactions energy: -799.386 where: short stacking energy: -312.278 Base-Backbone interact. energy: -0.471 local terms energy: -316.593011 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1065.492639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.492639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.074604 (E_RNA) where: Base-Base interactions energy: -756.528 where: short stacking energy: -301.432 Base-Backbone interact. energy: 8.925 local terms energy: -320.471095 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -81.708 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1024.897615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.897615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.021203 (E_RNA) where: Base-Base interactions energy: -732.310 where: short stacking energy: -293.007 Base-Backbone interact. energy: 3.019 local terms energy: -300.729696 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1034.472268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.472268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.540839 (E_RNA) where: Base-Base interactions energy: -759.884 where: short stacking energy: -306.452 Base-Backbone interact. energy: -1.506 local terms energy: -278.150426 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: 5.069 (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: 367 Temperature: 0.900000 Total energy: -1317.919582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.919582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.470225 (E_RNA) where: Base-Base interactions energy: -931.384 where: short stacking energy: -382.562 Base-Backbone interact. energy: 1.129 local terms energy: -388.215309 where: bonds (distance) C4'-P energy: -73.062 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -111.407 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1261.452515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.452515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.797809 (E_RNA) where: Base-Base interactions energy: -887.671 where: short stacking energy: -359.472 Base-Backbone interact. energy: -1.005 local terms energy: -374.121511 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -104.254 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1233.374361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.374361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.417304 (E_RNA) where: Base-Base interactions energy: -876.897 where: short stacking energy: -363.260 Base-Backbone interact. energy: -0.350 local terms energy: -357.170693 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -109.919 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1225.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.076857 (E_RNA) where: Base-Base interactions energy: -874.059 where: short stacking energy: -354.120 Base-Backbone interact. energy: -1.695 local terms energy: -350.322676 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -106.840 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1184.456119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.456119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.597010 (E_RNA) where: Base-Base interactions energy: -835.891 where: short stacking energy: -328.389 Base-Backbone interact. energy: -1.559 local terms energy: -349.147121 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1146.826701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.826701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.529932 (E_RNA) where: Base-Base interactions energy: -833.737 where: short stacking energy: -342.019 Base-Backbone interact. energy: -2.330 local terms energy: -315.462226 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -98.517 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1124.754034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.754034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.680425 (E_RNA) where: Base-Base interactions energy: -815.394 where: short stacking energy: -317.759 Base-Backbone interact. energy: -0.318 local terms energy: -309.968207 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -53.395 tors. eta vs tors. theta energy: -87.244 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1061.855376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.855376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.796709 (E_RNA) where: Base-Base interactions energy: -765.812 where: short stacking energy: -295.386 Base-Backbone interact. energy: -2.057 local terms energy: -295.926976 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -85.277 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1017.124478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.124478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.723408 (E_RNA) where: Base-Base interactions energy: -745.227 where: short stacking energy: -292.148 Base-Backbone interact. energy: -0.439 local terms energy: -278.057768 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -80.360 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -996.577708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.577708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.275605 (E_RNA) where: Base-Base interactions energy: -727.277 where: short stacking energy: -286.723 Base-Backbone interact. energy: 4.618 local terms energy: -278.616641 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 4.698 (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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1344.263253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.263253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.397924 (E_RNA) where: Base-Base interactions energy: -948.467 where: short stacking energy: -393.043 Base-Backbone interact. energy: 0.122 local terms energy: -397.052172 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -114.233 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1249.942534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.775420 (E_RNA) where: Base-Base interactions energy: -883.947 where: short stacking energy: -360.241 Base-Backbone interact. energy: 0.184 local terms energy: -367.023727 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -82.214 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -109.965 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1245.528750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.528750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.884922 (E_RNA) where: Base-Base interactions energy: -875.429 where: short stacking energy: -370.374 Base-Backbone interact. energy: -0.755 local terms energy: -370.700842 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -106.153 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1219.423878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.423878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.682626 (E_RNA) where: Base-Base interactions energy: -856.360 where: short stacking energy: -357.048 Base-Backbone interact. energy: -0.302 local terms energy: -363.020546 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1189.087951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.087951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.610248 (E_RNA) where: Base-Base interactions energy: -848.479 where: short stacking energy: -348.598 Base-Backbone interact. energy: -1.295 local terms energy: -340.836535 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -77.493 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -104.044 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1137.856227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.856227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.685304 (E_RNA) where: Base-Base interactions energy: -819.039 where: short stacking energy: -326.271 Base-Backbone interact. energy: -2.813 local terms energy: -321.833430 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: 5.829 (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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1127.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.983384 (E_RNA) where: Base-Base interactions energy: -813.463 where: short stacking energy: -311.464 Base-Backbone interact. energy: -0.074 local terms energy: -315.446615 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -77.781 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -87.001 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1052.109696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.109696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.822018 (E_RNA) where: Base-Base interactions energy: -767.870 where: short stacking energy: -294.273 Base-Backbone interact. energy: -1.120 local terms energy: -284.832225 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -91.040 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1033.580079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.580079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.174725 (E_RNA) where: Base-Base interactions energy: -729.513 where: short stacking energy: -277.541 Base-Backbone interact. energy: -1.008 local terms energy: -310.653883 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1007.187859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.187859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.046657 (E_RNA) where: Base-Base interactions energy: -719.424 where: short stacking energy: -269.972 Base-Backbone interact. energy: 0.569 local terms energy: -293.191647 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -76.445 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1315.244793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.244793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.044915 (E_RNA) where: Base-Base interactions energy: -933.821 where: short stacking energy: -399.930 Base-Backbone interact. energy: -0.195 local terms energy: -382.031083 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -75.333 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -114.574 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1261.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.963107 (E_RNA) where: Base-Base interactions energy: -886.028 where: short stacking energy: -375.220 Base-Backbone interact. energy: -0.583 local terms energy: -375.352638 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -75.501 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -118.108 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1267.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.446691 (E_RNA) where: Base-Base interactions energy: -891.963 where: short stacking energy: -355.209 Base-Backbone interact. energy: 0.136 local terms energy: -378.619689 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -69.648 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -61.936 tors. eta vs tors. theta energy: -104.314 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1210.298187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.298187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.278218 (E_RNA) where: Base-Base interactions energy: -869.741 where: short stacking energy: -361.969 Base-Backbone interact. energy: -0.440 local terms energy: -341.097349 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -107.637 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: 369 Temperature: 1.100000 Total energy: -1196.709732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.709732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.698754 (E_RNA) where: Base-Base interactions energy: -853.036 where: short stacking energy: -351.105 Base-Backbone interact. energy: -1.779 local terms energy: -342.883302 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -102.938 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1138.297280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.297280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.085660 (E_RNA) where: Base-Base interactions energy: -814.436 where: short stacking energy: -317.370 Base-Backbone interact. energy: -0.400 local terms energy: -324.249406 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1088.023493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.023493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.253785 (E_RNA) where: Base-Base interactions energy: -794.187 where: short stacking energy: -322.885 Base-Backbone interact. energy: 2.252 local terms energy: -299.318602 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -92.157 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1048.349727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.349727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.212853 (E_RNA) where: Base-Base interactions energy: -759.312 where: short stacking energy: -288.742 Base-Backbone interact. energy: 1.169 local terms energy: -294.069873 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: 3.863 (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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1033.137961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.137961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.074811 (E_RNA) where: Base-Base interactions energy: -744.957 where: short stacking energy: -301.474 Base-Backbone interact. energy: -1.172 local terms energy: -290.945612 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1024.477761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.477761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.232865 (E_RNA) where: Base-Base interactions energy: -735.724 where: short stacking energy: -295.514 Base-Backbone interact. energy: -0.473 local terms energy: -291.035937 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1311.235741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.235741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.715723 (E_RNA) where: Base-Base interactions energy: -940.021 where: short stacking energy: -393.614 Base-Backbone interact. energy: -1.703 local terms energy: -369.991737 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -114.419 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1250.088249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.088249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.322823 (E_RNA) where: Base-Base interactions energy: -890.776 where: short stacking energy: -369.849 Base-Backbone interact. energy: -0.853 local terms energy: -358.694465 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -113.245 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1257.008543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.008543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.408666 (E_RNA) where: Base-Base interactions energy: -894.027 where: short stacking energy: -365.587 Base-Backbone interact. energy: -0.475 local terms energy: -364.906026 where: bonds (distance) C4'-P energy: -72.900 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -55.866 tors. eta vs tors. theta energy: -101.782 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1217.103927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.103927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.713356 (E_RNA) where: Base-Base interactions energy: -864.490 where: short stacking energy: -364.185 Base-Backbone interact. energy: -0.898 local terms energy: -352.472862 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -117.422 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1217.702510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.702510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.790937 (E_RNA) where: Base-Base interactions energy: -879.163 where: short stacking energy: -365.125 Base-Backbone interact. energy: -0.993 local terms energy: -338.634774 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -68.441 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -106.033 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1146.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.522985 (E_RNA) where: Base-Base interactions energy: -805.228 where: short stacking energy: -320.995 Base-Backbone interact. energy: -0.857 local terms energy: -341.438871 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1131.420777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.420777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.794511 (E_RNA) where: Base-Base interactions energy: -833.039 where: short stacking energy: -339.738 Base-Backbone interact. energy: -2.337 local terms energy: -300.418821 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -93.329 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1056.807410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.807410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.611115 (E_RNA) where: Base-Base interactions energy: -777.188 where: short stacking energy: -298.282 Base-Backbone interact. energy: -0.266 local terms energy: -284.156428 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1043.098959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.098959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.935405 (E_RNA) where: Base-Base interactions energy: -754.557 where: short stacking energy: -303.420 Base-Backbone interact. energy: -2.785 local terms energy: -289.593691 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: 3.836 (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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1029.737169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.737169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.531956 (E_RNA) where: Base-Base interactions energy: -729.189 where: short stacking energy: -285.947 Base-Backbone interact. energy: -2.131 local terms energy: -304.211895 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1309.779442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.779442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.157412 (E_RNA) where: Base-Base interactions energy: -942.201 where: short stacking energy: -401.742 Base-Backbone interact. energy: -0.471 local terms energy: -367.484995 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -114.223 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1272.582211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.582211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.077192 (E_RNA) where: Base-Base interactions energy: -902.025 where: short stacking energy: -364.727 Base-Backbone interact. energy: -1.318 local terms energy: -372.734143 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -77.199 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -107.272 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1237.490363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.490363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.815375 (E_RNA) where: Base-Base interactions energy: -891.749 where: short stacking energy: -358.074 Base-Backbone interact. energy: -1.094 local terms energy: -344.972397 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -106.082 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1218.250221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.250221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.674058 (E_RNA) where: Base-Base interactions energy: -862.960 where: short stacking energy: -359.498 Base-Backbone interact. energy: 0.036 local terms energy: -362.750604 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -74.162 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -102.128 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1183.848834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.848834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.867123 (E_RNA) where: Base-Base interactions energy: -832.913 where: short stacking energy: -349.053 Base-Backbone interact. energy: -0.961 local terms energy: -350.992986 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -101.822 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1169.964834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.964834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.233506 (E_RNA) where: Base-Base interactions energy: -852.867 where: short stacking energy: -350.589 Base-Backbone interact. energy: -1.719 local terms energy: -316.647249 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -96.960 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1113.707816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.707816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.674228 (E_RNA) where: Base-Base interactions energy: -793.085 where: short stacking energy: -314.812 Base-Backbone interact. energy: -1.609 local terms energy: -323.980072 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -73.603 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -91.092 Dist. restrs. and SS energy: 4.966 (S_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: 371 Temperature: 1.250000 Total energy: -1069.828172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.828172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.165436 (E_RNA) where: Base-Base interactions energy: -766.471 where: short stacking energy: -297.156 Base-Backbone interact. energy: -2.300 local terms energy: -303.394401 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1037.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.237579 (E_RNA) where: Base-Base interactions energy: -755.679 where: short stacking energy: -288.222 Base-Backbone interact. energy: -1.489 local terms energy: -286.068981 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: 5.305 (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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -997.316230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.316230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.913453 (E_RNA) where: Base-Base interactions energy: -721.636 where: short stacking energy: -272.235 Base-Backbone interact. energy: -0.598 local terms energy: -276.679609 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -67.447 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -78.678 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1297.033866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.033866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.297286 (E_RNA) where: Base-Base interactions energy: -918.882 where: short stacking energy: -374.209 Base-Backbone interact. energy: -2.463 local terms energy: -378.952633 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -107.466 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1285.830931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.830931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.703572 (E_RNA) where: Base-Base interactions energy: -902.007 where: short stacking energy: -383.675 Base-Backbone interact. energy: -0.638 local terms energy: -384.118120 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -114.869 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1243.693790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.693790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.225920 (E_RNA) where: Base-Base interactions energy: -893.721 where: short stacking energy: -371.358 Base-Backbone interact. energy: 4.140 local terms energy: -354.644040 where: bonds (distance) C4'-P energy: -66.938 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -104.702 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1213.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.000330 (E_RNA) where: Base-Base interactions energy: -861.517 where: short stacking energy: -349.407 Base-Backbone interact. energy: -0.447 local terms energy: -352.222066 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -71.093 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1198.146570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.146570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.846836 (E_RNA) where: Base-Base interactions energy: -851.133 where: short stacking energy: -358.458 Base-Backbone interact. energy: -0.698 local terms energy: -347.582294 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -108.969 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1165.253903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.253903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.723751 (E_RNA) where: Base-Base interactions energy: -827.362 where: short stacking energy: -343.515 Base-Backbone interact. energy: -1.499 local terms energy: -336.862647 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -77.445 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -97.672 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1069.428757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.428757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.359882 (E_RNA) where: Base-Base interactions energy: -764.741 where: short stacking energy: -301.260 Base-Backbone interact. energy: 1.963 local terms energy: -311.582082 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -78.607 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1047.988190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.988190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.177718 (E_RNA) where: Base-Base interactions energy: -760.616 where: short stacking energy: -301.254 Base-Backbone interact. energy: 1.453 local terms energy: -293.014171 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1057.442696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.442696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.004421 (E_RNA) where: Base-Base interactions energy: -765.768 where: short stacking energy: -320.503 Base-Backbone interact. energy: -1.157 local terms energy: -293.080358 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -93.911 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -999.931092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.931092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.043546 (E_RNA) where: Base-Base interactions energy: -722.310 where: short stacking energy: -280.702 Base-Backbone interact. energy: -1.661 local terms energy: -280.072654 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -82.670 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1324.693947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.693947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.724267 (E_RNA) where: Base-Base interactions energy: -932.257 where: short stacking energy: -376.249 Base-Backbone interact. energy: -1.179 local terms energy: -394.287616 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -112.419 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1277.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.399718 (E_RNA) where: Base-Base interactions energy: -911.325 where: short stacking energy: -376.756 Base-Backbone interact. energy: 0.038 local terms energy: -367.112832 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -110.874 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: 373 Temperature: 1.000000 Total energy: -1262.461083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.461083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.046736 (E_RNA) where: Base-Base interactions energy: -885.757 where: short stacking energy: -381.556 Base-Backbone interact. energy: -1.827 local terms energy: -376.462837 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -75.236 flat angles C4'-P-C4' energy: -75.601 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -112.999 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1205.406609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.406609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.020971 (E_RNA) where: Base-Base interactions energy: -879.375 where: short stacking energy: -372.159 Base-Backbone interact. energy: -0.584 local terms energy: -326.062043 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -104.608 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1195.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.293448 (E_RNA) where: Base-Base interactions energy: -844.264 where: short stacking energy: -330.747 Base-Backbone interact. energy: -0.661 local terms energy: -354.368749 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -75.049 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -99.793 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1176.183884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.183884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.525960 (E_RNA) where: Base-Base interactions energy: -823.514 where: short stacking energy: -351.189 Base-Backbone interact. energy: -0.299 local terms energy: -353.712899 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -96.798 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1089.721874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.721874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.526222 (E_RNA) where: Base-Base interactions energy: -785.198 where: short stacking energy: -315.950 Base-Backbone interact. energy: -0.748 local terms energy: -310.580993 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -84.508 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1063.498326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.498326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.217289 (E_RNA) where: Base-Base interactions energy: -768.688 where: short stacking energy: -300.854 Base-Backbone interact. energy: 0.372 local terms energy: -300.901594 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: 5.719 (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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1008.905389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.905389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.811854 (E_RNA) where: Base-Base interactions energy: -742.286 where: short stacking energy: -282.848 Base-Backbone interact. energy: -2.063 local terms energy: -275.462747 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1025.830191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.830191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.425231 (E_RNA) where: Base-Base interactions energy: -735.723 where: short stacking energy: -278.533 Base-Backbone interact. energy: 2.907 local terms energy: -301.609257 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -85.923 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1304.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.403060 (E_RNA) where: Base-Base interactions energy: -919.443 where: short stacking energy: -380.816 Base-Backbone interact. energy: -0.199 local terms energy: -384.761285 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -60.653 tors. eta vs tors. theta energy: -114.768 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1286.394653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.394653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.032936 (E_RNA) where: Base-Base interactions energy: -923.750 where: short stacking energy: -379.694 Base-Backbone interact. energy: -0.613 local terms energy: -364.669934 where: bonds (distance) C4'-P energy: -69.243 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -110.696 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1217.035085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.035085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.512498 (E_RNA) where: Base-Base interactions energy: -864.418 where: short stacking energy: -348.196 Base-Backbone interact. energy: 4.860 local terms energy: -357.954168 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -72.224 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -107.252 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1233.951665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.951665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.822446 (E_RNA) where: Base-Base interactions energy: -880.300 where: short stacking energy: -374.720 Base-Backbone interact. energy: -1.517 local terms energy: -353.005848 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -106.601 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1204.164636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.164636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.514419 (E_RNA) where: Base-Base interactions energy: -861.213 where: short stacking energy: -341.700 Base-Backbone interact. energy: 2.137 local terms energy: -347.437894 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -53.614 tors. eta vs tors. theta energy: -104.308 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1166.716886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.716886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.102790 (E_RNA) where: Base-Base interactions energy: -821.188 where: short stacking energy: -338.027 Base-Backbone interact. energy: -1.297 local terms energy: -345.617880 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -101.604 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1074.702349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.702349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.991982 (E_RNA) where: Base-Base interactions energy: -779.836 where: short stacking energy: -312.165 Base-Backbone interact. energy: 0.340 local terms energy: -303.496253 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -81.172 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1044.825615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.825615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.913621 (E_RNA) where: Base-Base interactions energy: -760.521 where: short stacking energy: -296.229 Base-Backbone interact. energy: -1.029 local terms energy: -289.363538 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1038.338700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.338700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.066423 (E_RNA) where: Base-Base interactions energy: -757.384 where: short stacking energy: -296.858 Base-Backbone interact. energy: -2.638 local terms energy: -280.044615 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -86.953 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1006.816312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.816312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.044666 (E_RNA) where: Base-Base interactions energy: -729.131 where: short stacking energy: -287.695 Base-Backbone interact. energy: 1.461 local terms energy: -284.374669 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1287.037459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.037459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.993553 (E_RNA) where: Base-Base interactions energy: -900.838 where: short stacking energy: -369.894 Base-Backbone interact. energy: -0.981 local terms energy: -386.174812 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -74.549 flat angles C4'-P-C4' energy: -81.956 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -110.104 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1258.435330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.435330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.388170 (E_RNA) where: Base-Base interactions energy: -888.018 where: short stacking energy: -354.811 Base-Backbone interact. energy: -1.745 local terms energy: -369.625257 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -106.225 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: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1235.270449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.998757 (E_RNA) where: Base-Base interactions energy: -865.054 where: short stacking energy: -366.864 Base-Backbone interact. energy: -0.643 local terms energy: -370.301805 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -72.130 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -111.559 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1239.844643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.844643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.744530 (E_RNA) where: Base-Base interactions energy: -855.434 where: short stacking energy: -369.959 Base-Backbone interact. energy: -0.253 local terms energy: -385.468012 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -81.712 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -114.577 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1180.247478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.247478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.066591 (E_RNA) where: Base-Base interactions energy: -838.623 where: short stacking energy: -343.045 Base-Backbone interact. energy: -0.694 local terms energy: -343.749520 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -96.734 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1171.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.541322 (E_RNA) where: Base-Base interactions energy: -843.428 where: short stacking energy: -347.791 Base-Backbone interact. energy: -0.393 local terms energy: -328.720145 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -100.907 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1103.456792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.456792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.324263 (E_RNA) where: Base-Base interactions energy: -791.671 where: short stacking energy: -311.894 Base-Backbone interact. energy: 3.303 local terms energy: -318.956852 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -66.865 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -87.769 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1075.007081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.007081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.038890 (E_RNA) where: Base-Base interactions energy: -774.177 where: short stacking energy: -297.063 Base-Backbone interact. energy: -0.813 local terms energy: -305.049038 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -81.794 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1014.881468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.881468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.198362 (E_RNA) where: Base-Base interactions energy: -747.259 where: short stacking energy: -287.517 Base-Backbone interact. energy: -0.579 local terms energy: -272.360504 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -80.193 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1021.506477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.506477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.116332 (E_RNA) where: Base-Base interactions energy: -742.928 where: short stacking energy: -287.812 Base-Backbone interact. energy: 0.800 local terms energy: -284.988669 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -87.553 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1287.280876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.280876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.290165 (E_RNA) where: Base-Base interactions energy: -932.499 where: short stacking energy: -386.718 Base-Backbone interact. energy: -1.338 local terms energy: -354.453226 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -104.917 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1259.082251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.082251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.683394 (E_RNA) where: Base-Base interactions energy: -880.743 where: short stacking energy: -349.287 Base-Backbone interact. energy: 0.133 local terms energy: -379.073332 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -109.086 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1244.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.589570 (E_RNA) where: Base-Base interactions energy: -881.890 where: short stacking energy: -367.488 Base-Backbone interact. energy: -1.865 local terms energy: -361.834861 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -81.563 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -107.154 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1211.072946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.605564 (E_RNA) where: Base-Base interactions energy: -864.639 where: short stacking energy: -355.572 Base-Backbone interact. energy: -1.919 local terms energy: -345.047635 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -105.193 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1192.347621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.347621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.438453 (E_RNA) where: Base-Base interactions energy: -848.011 where: short stacking energy: -352.927 Base-Backbone interact. energy: -0.957 local terms energy: -344.470920 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -106.258 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1203.039470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.039470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.956619 (E_RNA) where: Base-Base interactions energy: -855.304 where: short stacking energy: -344.256 Base-Backbone interact. energy: -1.696 local terms energy: -350.605162 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -98.433 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1099.459794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.609572 (E_RNA) where: Base-Base interactions energy: -791.437 where: short stacking energy: -313.343 Base-Backbone interact. energy: 1.884 local terms energy: -316.056429 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -88.102 Dist. restrs. and SS energy: 6.150 (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: 376 Temperature: 1.250000 Total energy: -1080.430190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.430190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.075318 (E_RNA) where: Base-Base interactions energy: -782.138 where: short stacking energy: -302.238 Base-Backbone interact. energy: 3.355 local terms energy: -304.292385 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1030.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.650621 (E_RNA) where: Base-Base interactions energy: -743.348 where: short stacking energy: -280.998 Base-Backbone interact. energy: -2.605 local terms energy: -287.698455 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -998.103091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.103091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.027972 (E_RNA) where: Base-Base interactions energy: -723.021 where: short stacking energy: -264.819 Base-Backbone interact. energy: 1.449 local terms energy: -281.455931 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -72.934 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1268.635646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.635646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.728632 (E_RNA) where: Base-Base interactions energy: -893.730 where: short stacking energy: -372.922 Base-Backbone interact. energy: 0.819 local terms energy: -378.817997 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -56.004 tors. eta vs tors. theta energy: -112.443 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1270.439030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.736075 (E_RNA) where: Base-Base interactions energy: -893.588 where: short stacking energy: -359.278 Base-Backbone interact. energy: -2.629 local terms energy: -374.519672 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -107.010 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1232.098501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.098501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.981838 (E_RNA) where: Base-Base interactions energy: -873.378 where: short stacking energy: -363.436 Base-Backbone interact. energy: -0.686 local terms energy: -359.305741 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -72.874 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -107.135 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1209.604969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.604969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.025609 (E_RNA) where: Base-Base interactions energy: -858.999 where: short stacking energy: -347.776 Base-Backbone interact. energy: -0.257 local terms energy: -355.770184 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -102.139 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1185.931202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.931202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.581434 (E_RNA) where: Base-Base interactions energy: -845.601 where: short stacking energy: -350.909 Base-Backbone interact. energy: -0.766 local terms energy: -340.214754 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -73.173 flat angles P-C4'-P energy: -59.812 tors. eta vs tors. theta energy: -105.197 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1192.459942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.881513 (E_RNA) where: Base-Base interactions energy: -848.076 where: short stacking energy: -332.625 Base-Backbone interact. energy: -1.449 local terms energy: -345.356784 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -105.244 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1078.350743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.350743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.676153 (E_RNA) where: Base-Base interactions energy: -785.165 where: short stacking energy: -313.495 Base-Backbone interact. energy: 0.541 local terms energy: -297.052218 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -80.549 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1083.386950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.386950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.289114 (E_RNA) where: Base-Base interactions energy: -785.011 where: short stacking energy: -302.668 Base-Backbone interact. energy: -0.085 local terms energy: -304.193305 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1050.301708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.301708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.729960 (E_RNA) where: Base-Base interactions energy: -749.384 where: short stacking energy: -304.076 Base-Backbone interact. energy: -0.096 local terms energy: -302.249603 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -85.038 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1014.854673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.854673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.695642 (E_RNA) where: Base-Base interactions energy: -724.643 where: short stacking energy: -282.871 Base-Backbone interact. energy: 0.511 local terms energy: -294.564004 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1287.118632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.118632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.084961 (E_RNA) where: Base-Base interactions energy: -913.352 where: short stacking energy: -385.019 Base-Backbone interact. energy: -0.733 local terms energy: -375.999594 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -114.875 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1289.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.186707 (E_RNA) where: Base-Base interactions energy: -916.735 where: short stacking energy: -374.072 Base-Backbone interact. energy: -1.889 local terms energy: -374.563236 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -107.215 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1244.457911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.457911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.388954 (E_RNA) where: Base-Base interactions energy: -880.120 where: short stacking energy: -373.496 Base-Backbone interact. energy: -1.040 local terms energy: -364.229858 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -106.881 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1205.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.593909 (E_RNA) where: Base-Base interactions energy: -855.604 where: short stacking energy: -348.938 Base-Backbone interact. energy: 0.886 local terms energy: -354.875739 where: bonds (distance) C4'-P energy: -72.513 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -69.387 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -103.293 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1203.660815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.660815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.696733 (E_RNA) where: Base-Base interactions energy: -858.495 where: short stacking energy: -355.056 Base-Backbone interact. energy: 3.813 local terms energy: -350.014813 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -107.650 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1186.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.569425 (E_RNA) where: Base-Base interactions energy: -852.189 where: short stacking energy: -347.371 Base-Backbone interact. energy: -0.671 local terms energy: -334.709185 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -101.478 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1096.620496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.620496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.466059 (E_RNA) where: Base-Base interactions energy: -778.937 where: short stacking energy: -311.728 Base-Backbone interact. energy: -1.234 local terms energy: -323.295094 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -89.177 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1083.300813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.300813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.275993 (E_RNA) where: Base-Base interactions energy: -785.316 where: short stacking energy: -302.562 Base-Backbone interact. energy: 3.605 local terms energy: -303.564601 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -82.623 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1039.115016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.115016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.722637 (E_RNA) where: Base-Base interactions energy: -766.029 where: short stacking energy: -299.428 Base-Backbone interact. energy: -0.107 local terms energy: -280.587116 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -76.514 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1032.801763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.801763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.303548 (E_RNA) where: Base-Base interactions energy: -743.567 where: short stacking energy: -293.377 Base-Backbone interact. energy: 2.172 local terms energy: -300.421051 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -89.652 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1295.733417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.733417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.869425 (E_RNA) where: Base-Base interactions energy: -914.823 where: short stacking energy: -392.085 Base-Backbone interact. energy: -2.331 local terms energy: -381.716221 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -112.205 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1290.604514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.604514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.186760 (E_RNA) where: Base-Base interactions energy: -919.012 where: short stacking energy: -370.184 Base-Backbone interact. energy: -2.108 local terms energy: -372.066614 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -77.734 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -112.944 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1254.079063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.079063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.547063 (E_RNA) where: Base-Base interactions energy: -884.718 where: short stacking energy: -367.369 Base-Backbone interact. energy: -0.226 local terms energy: -369.603086 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -114.252 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1227.689677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.689677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.104873 (E_RNA) where: Base-Base interactions energy: -874.907 where: short stacking energy: -374.398 Base-Backbone interact. energy: -0.455 local terms energy: -354.742455 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -107.655 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1198.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.009736 (E_RNA) where: Base-Base interactions energy: -861.111 where: short stacking energy: -347.666 Base-Backbone interact. energy: -1.323 local terms energy: -336.575801 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -110.775 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1167.847526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.847526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.968860 (E_RNA) where: Base-Base interactions energy: -842.021 where: short stacking energy: -340.193 Base-Backbone interact. energy: -0.647 local terms energy: -328.301066 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -99.356 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1103.727776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.727776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.567217 (E_RNA) where: Base-Base interactions energy: -777.048 where: short stacking energy: -304.897 Base-Backbone interact. energy: 1.036 local terms energy: -328.555882 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1081.993533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.993533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.664087 (E_RNA) where: Base-Base interactions energy: -762.490 where: short stacking energy: -296.504 Base-Backbone interact. energy: -0.493 local terms energy: -320.681334 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -81.376 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1041.684476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.684476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.132114 (E_RNA) where: Base-Base interactions energy: -765.712 where: short stacking energy: -284.072 Base-Backbone interact. energy: -2.043 local terms energy: -278.377954 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -69.181 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1014.619161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.619161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.819253 (E_RNA) where: Base-Base interactions energy: -721.512 where: short stacking energy: -289.685 Base-Backbone interact. energy: -1.163 local terms energy: -295.143784 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1297.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.396202 (E_RNA) where: Base-Base interactions energy: -906.395 where: short stacking energy: -376.379 Base-Backbone interact. energy: 1.243 local terms energy: -395.244063 where: bonds (distance) C4'-P energy: -67.327 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -81.523 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -114.526 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1273.593925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.593925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.475216 (E_RNA) where: Base-Base interactions energy: -896.931 where: short stacking energy: -365.547 Base-Backbone interact. energy: -0.975 local terms energy: -378.568697 where: bonds (distance) C4'-P energy: -72.660 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -54.862 tors. eta vs tors. theta energy: -110.357 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1252.122081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.122081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.370051 (E_RNA) where: Base-Base interactions energy: -895.255 where: short stacking energy: -378.129 Base-Backbone interact. energy: 1.772 local terms energy: -361.886445 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -111.484 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1213.894082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.894082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.248397 (E_RNA) where: Base-Base interactions energy: -862.198 where: short stacking energy: -344.136 Base-Backbone interact. energy: -0.684 local terms energy: -352.365845 where: bonds (distance) C4'-P energy: -60.499 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -99.633 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1210.216699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.216699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.499563 (E_RNA) where: Base-Base interactions energy: -882.495 where: short stacking energy: -364.117 Base-Backbone interact. energy: -1.354 local terms energy: -328.650127 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -106.479 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1185.624742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.624742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.269058 (E_RNA) where: Base-Base interactions energy: -842.324 where: short stacking energy: -342.149 Base-Backbone interact. energy: -1.133 local terms energy: -342.812061 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -108.573 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1072.896156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.896156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.465965 (E_RNA) where: Base-Base interactions energy: -786.638 where: short stacking energy: -290.365 Base-Backbone interact. energy: 0.817 local terms energy: -288.644542 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -79.507 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1066.612536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.612536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.942091 (E_RNA) where: Base-Base interactions energy: -778.178 where: short stacking energy: -303.304 Base-Backbone interact. energy: 4.993 local terms energy: -294.757330 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -84.496 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1079.612410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.612410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.108505 (E_RNA) where: Base-Base interactions energy: -757.769 where: short stacking energy: -300.003 Base-Backbone interact. energy: -1.524 local terms energy: -321.815517 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -91.815 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1017.784914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.784914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.145606 (E_RNA) where: Base-Base interactions energy: -716.963 where: short stacking energy: -287.973 Base-Backbone interact. energy: -2.425 local terms energy: -306.757525 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -79.514 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1277.689165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.689165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.358902 (E_RNA) where: Base-Base interactions energy: -900.986 where: short stacking energy: -369.729 Base-Backbone interact. energy: -0.669 local terms energy: -379.703429 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -102.194 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1277.370236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.937244 (E_RNA) where: Base-Base interactions energy: -915.298 where: short stacking energy: -365.970 Base-Backbone interact. energy: -0.694 local terms energy: -363.944831 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -77.068 flat angles P-C4'-P energy: -60.750 tors. eta vs tors. theta energy: -107.074 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1250.532921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.532921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.920964 (E_RNA) where: Base-Base interactions energy: -880.776 where: short stacking energy: -360.142 Base-Backbone interact. energy: -1.177 local terms energy: -371.967501 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -77.952 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -113.520 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: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1209.485943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.485943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.412751 (E_RNA) where: Base-Base interactions energy: -876.924 where: short stacking energy: -351.964 Base-Backbone interact. energy: -1.472 local terms energy: -334.016446 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -99.086 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1201.338554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.338554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.212210 (E_RNA) where: Base-Base interactions energy: -848.967 where: short stacking energy: -345.179 Base-Backbone interact. energy: -1.501 local terms energy: -351.744804 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -103.411 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1179.326551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.326551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.046333 (E_RNA) where: Base-Base interactions energy: -843.345 where: short stacking energy: -340.150 Base-Backbone interact. energy: -0.989 local terms energy: -335.711414 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -102.756 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1090.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.406530 (E_RNA) where: Base-Base interactions energy: -772.569 where: short stacking energy: -307.757 Base-Backbone interact. energy: -1.285 local terms energy: -317.552897 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -86.589 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1067.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.643192 (E_RNA) where: Base-Base interactions energy: -763.928 where: short stacking energy: -284.072 Base-Backbone interact. energy: -3.165 local terms energy: -304.549661 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1056.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.969955 (E_RNA) where: Base-Base interactions energy: -755.478 where: short stacking energy: -310.919 Base-Backbone interact. energy: -1.183 local terms energy: -311.308756 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 11.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1005.301841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.233238 (E_RNA) where: Base-Base interactions energy: -716.592 where: short stacking energy: -292.308 Base-Backbone interact. energy: 0.776 local terms energy: -300.417234 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -75.562 Dist. restrs. and SS energy: 10.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1293.593032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.593032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.069501 (E_RNA) where: Base-Base interactions energy: -917.574 where: short stacking energy: -374.748 Base-Backbone interact. energy: 1.544 local terms energy: -381.039196 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -70.638 flat angles C4'-P-C4' energy: -81.894 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -108.041 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1260.192621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.192621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.699027 (E_RNA) where: Base-Base interactions energy: -897.906 where: short stacking energy: -368.419 Base-Backbone interact. energy: -1.962 local terms energy: -365.888982 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -61.050 tors. eta vs tors. theta energy: -111.212 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1244.875142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.875142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.278169 (E_RNA) where: Base-Base interactions energy: -892.008 where: short stacking energy: -373.685 Base-Backbone interact. energy: -1.402 local terms energy: -353.867951 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -75.334 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -108.569 Dist. restrs. and SS energy: 2.403 (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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1219.720454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.720454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.505861 (E_RNA) where: Base-Base interactions energy: -871.107 where: short stacking energy: -358.667 Base-Backbone interact. energy: -0.218 local terms energy: -352.180334 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -106.594 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1186.682714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.682714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.523783 (E_RNA) where: Base-Base interactions energy: -845.580 where: short stacking energy: -344.724 Base-Backbone interact. energy: -0.430 local terms energy: -344.514314 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -103.920 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1188.880882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.880882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.899580 (E_RNA) where: Base-Base interactions energy: -865.763 where: short stacking energy: -354.631 Base-Backbone interact. energy: -2.055 local terms energy: -324.191391 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -112.085 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1124.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.606556 (E_RNA) where: Base-Base interactions energy: -822.676 where: short stacking energy: -332.256 Base-Backbone interact. energy: 1.559 local terms energy: -309.489712 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 6.342 (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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1065.121258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.121258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.147472 (E_RNA) where: Base-Base interactions energy: -784.358 where: short stacking energy: -308.965 Base-Backbone interact. energy: -1.538 local terms energy: -283.252008 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -78.603 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1011.407486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.407486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.409060 (E_RNA) where: Base-Base interactions energy: -709.001 where: short stacking energy: -283.622 Base-Backbone interact. energy: 1.821 local terms energy: -309.228947 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -83.670 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -978.954736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.954736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.696138 (E_RNA) where: Base-Base interactions energy: -723.952 where: short stacking energy: -274.827 Base-Backbone interact. energy: -1.335 local terms energy: -258.409417 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -71.559 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1302.299946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.299946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.632739 (E_RNA) where: Base-Base interactions energy: -918.512 where: short stacking energy: -392.546 Base-Backbone interact. energy: -0.609 local terms energy: -386.511231 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -69.132 flat angles C4'-P-C4' energy: -81.775 flat angles P-C4'-P energy: -60.388 tors. eta vs tors. theta energy: -111.612 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1257.018282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.018282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.318345 (E_RNA) where: Base-Base interactions energy: -889.769 where: short stacking energy: -372.068 Base-Backbone interact. energy: -0.452 local terms energy: -370.097862 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -114.364 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1235.963810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.963810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.198530 (E_RNA) where: Base-Base interactions energy: -866.077 where: short stacking energy: -360.784 Base-Backbone interact. energy: -0.285 local terms energy: -370.837392 where: bonds (distance) C4'-P energy: -72.504 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -105.853 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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1218.905541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.905541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.700417 (E_RNA) where: Base-Base interactions energy: -885.690 where: short stacking energy: -366.291 Base-Backbone interact. energy: 0.248 local terms energy: -335.259031 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -107.562 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1184.086506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.086506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.915565 (E_RNA) where: Base-Base interactions energy: -843.732 where: short stacking energy: -339.456 Base-Backbone interact. energy: -1.904 local terms energy: -341.279290 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -100.646 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1186.489622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.489622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.764562 (E_RNA) where: Base-Base interactions energy: -856.528 where: short stacking energy: -348.439 Base-Backbone interact. energy: -1.291 local terms energy: -331.567622 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -105.233 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1113.478031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.478031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.507542 (E_RNA) where: Base-Base interactions energy: -794.270 where: short stacking energy: -311.468 Base-Backbone interact. energy: 7.701 local terms energy: -333.939009 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1062.397193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.397193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.224067 (E_RNA) where: Base-Base interactions energy: -774.888 where: short stacking energy: -303.044 Base-Backbone interact. energy: 1.612 local terms energy: -298.948297 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1054.937725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.937725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.413115 (E_RNA) where: Base-Base interactions energy: -735.821 where: short stacking energy: -280.479 Base-Backbone interact. energy: -1.469 local terms energy: -322.123397 where: bonds (distance) C4'-P energy: -70.638 bonds (distance) P-C4' energy: -66.921 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1003.591128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.591128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.577892 (E_RNA) where: Base-Base interactions energy: -720.445 where: short stacking energy: -273.404 Base-Backbone interact. energy: -1.080 local terms energy: -291.052277 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1313.433464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.433464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.842804 (E_RNA) where: Base-Base interactions energy: -931.339 where: short stacking energy: -380.523 Base-Backbone interact. energy: -0.937 local terms energy: -383.566578 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -57.879 tors. eta vs tors. theta energy: -112.679 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1256.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.986546 (E_RNA) where: Base-Base interactions energy: -889.771 where: short stacking energy: -364.509 Base-Backbone interact. energy: -1.009 local terms energy: -368.206411 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -76.094 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -108.205 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1255.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.841630 (E_RNA) where: Base-Base interactions energy: -889.565 where: short stacking energy: -377.906 Base-Backbone interact. energy: -1.642 local terms energy: -366.635024 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -111.831 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1218.980401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.980401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.413210 (E_RNA) where: Base-Base interactions energy: -862.843 where: short stacking energy: -353.326 Base-Backbone interact. energy: -1.396 local terms energy: -356.174088 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -57.496 tors. eta vs tors. theta energy: -105.554 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1187.514771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.514771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.193379 (E_RNA) where: Base-Base interactions energy: -842.352 where: short stacking energy: -331.216 Base-Backbone interact. energy: -0.311 local terms energy: -347.710137 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -102.450 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1172.816735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.816735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.221464 (E_RNA) where: Base-Base interactions energy: -839.701 where: short stacking energy: -335.402 Base-Backbone interact. energy: -0.257 local terms energy: -333.263029 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -99.192 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1104.760416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.760416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.932843 (E_RNA) where: Base-Base interactions energy: -801.181 where: short stacking energy: -322.994 Base-Backbone interact. energy: 1.179 local terms energy: -307.930928 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1043.101502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.236287 (E_RNA) where: Base-Base interactions energy: -757.338 where: short stacking energy: -304.224 Base-Backbone interact. energy: -1.466 local terms energy: -290.432263 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: 6.135 (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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1022.232215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.232215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.609504 (E_RNA) where: Base-Base interactions energy: -749.206 where: short stacking energy: -283.409 Base-Backbone interact. energy: -0.857 local terms energy: -276.546554 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -992.481530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.481530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.231968 (E_RNA) where: Base-Base interactions energy: -719.978 where: short stacking energy: -268.472 Base-Backbone interact. energy: -0.981 local terms energy: -278.273255 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: 6.750 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1301.881868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.216130 (E_RNA) where: Base-Base interactions energy: -928.066 where: short stacking energy: -378.137 Base-Backbone interact. energy: -0.739 local terms energy: -376.410803 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -59.305 tors. eta vs tors. theta energy: -108.887 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1266.035761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.035761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.762468 (E_RNA) where: Base-Base interactions energy: -883.265 where: short stacking energy: -360.424 Base-Backbone interact. energy: -2.228 local terms energy: -384.269319 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -75.452 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -56.641 tors. eta vs tors. theta energy: -102.799 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1250.954487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.954487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.392021 (E_RNA) where: Base-Base interactions energy: -898.484 where: short stacking energy: -384.064 Base-Backbone interact. energy: 1.103 local terms energy: -355.010709 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -110.625 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1216.905261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.905261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.312284 (E_RNA) where: Base-Base interactions energy: -856.443 where: short stacking energy: -340.048 Base-Backbone interact. energy: -0.110 local terms energy: -362.759332 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -111.951 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1199.759442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.759442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.119159 (E_RNA) where: Base-Base interactions energy: -876.116 where: short stacking energy: -350.541 Base-Backbone interact. energy: -0.570 local terms energy: -327.432808 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -98.155 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1107.545264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.545264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.587523 (E_RNA) where: Base-Base interactions energy: -783.478 where: short stacking energy: -326.117 Base-Backbone interact. energy: -1.367 local terms energy: -325.743081 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -92.737 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1148.248098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.248098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.023547 (E_RNA) where: Base-Base interactions energy: -816.816 where: short stacking energy: -339.321 Base-Backbone interact. energy: -0.161 local terms energy: -332.047054 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -100.621 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1051.547616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.547616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.588414 (E_RNA) where: Base-Base interactions energy: -762.991 where: short stacking energy: -291.979 Base-Backbone interact. energy: -1.006 local terms energy: -293.591862 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -68.995 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -84.850 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1026.771090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.936715 (E_RNA) where: Base-Base interactions energy: -731.879 where: short stacking energy: -288.486 Base-Backbone interact. energy: 0.842 local terms energy: -305.899905 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -994.130239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.130239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.643440 (E_RNA) where: Base-Base interactions energy: -728.358 where: short stacking energy: -270.332 Base-Backbone interact. energy: -0.866 local terms energy: -269.420354 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1294.681772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.681772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.180690 (E_RNA) where: Base-Base interactions energy: -912.977 where: short stacking energy: -371.142 Base-Backbone interact. energy: 0.259 local terms energy: -384.462641 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -79.697 flat angles P-C4'-P energy: -61.000 tors. eta vs tors. theta energy: -110.700 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: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1275.910526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.910526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.915732 (E_RNA) where: Base-Base interactions energy: -918.352 where: short stacking energy: -389.028 Base-Backbone interact. energy: -0.164 local terms energy: -360.399149 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -111.422 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: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1236.286029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.286029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.194429 (E_RNA) where: Base-Base interactions energy: -884.216 where: short stacking energy: -353.418 Base-Backbone interact. energy: -1.952 local terms energy: -353.384352 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -101.491 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1240.318060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.318060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.391081 (E_RNA) where: Base-Base interactions energy: -873.670 where: short stacking energy: -364.294 Base-Backbone interact. energy: -0.204 local terms energy: -367.516843 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -74.094 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -115.859 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1185.535650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.535650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.253390 (E_RNA) where: Base-Base interactions energy: -845.688 where: short stacking energy: -357.235 Base-Backbone interact. energy: -1.053 local terms energy: -341.511878 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -100.661 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1111.383379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.383379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.494627 (E_RNA) where: Base-Base interactions energy: -799.967 where: short stacking energy: -325.156 Base-Backbone interact. energy: 0.824 local terms energy: -313.351361 where: bonds (distance) C4'-P energy: -62.379 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1136.082909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.082909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.274012 (E_RNA) where: Base-Base interactions energy: -828.224 where: short stacking energy: -327.522 Base-Backbone interact. energy: -0.237 local terms energy: -309.812842 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -90.396 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1053.569317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.569317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.271130 (E_RNA) where: Base-Base interactions energy: -765.817 where: short stacking energy: -309.060 Base-Backbone interact. energy: 0.627 local terms energy: -290.666553 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -84.298 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1027.954990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.954990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.391218 (E_RNA) where: Base-Base interactions energy: -755.782 where: short stacking energy: -295.279 Base-Backbone interact. energy: -0.137 local terms energy: -274.472085 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1024.112869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.112869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.117601 (E_RNA) where: Base-Base interactions energy: -730.578 where: short stacking energy: -286.555 Base-Backbone interact. energy: -0.909 local terms energy: -297.630394 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -84.604 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1299.534588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.534588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.613815 (E_RNA) where: Base-Base interactions energy: -910.212 where: short stacking energy: -380.044 Base-Backbone interact. energy: -0.337 local terms energy: -390.064673 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -81.110 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -110.278 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: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1277.804287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.804287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.629103 (E_RNA) where: Base-Base interactions energy: -907.295 where: short stacking energy: -380.573 Base-Backbone interact. energy: -1.208 local terms energy: -370.125871 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -77.894 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -111.517 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1245.157552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.157552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.876020 (E_RNA) where: Base-Base interactions energy: -867.798 where: short stacking energy: -346.101 Base-Backbone interact. energy: -0.458 local terms energy: -379.620818 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -109.780 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: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1216.576217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.576217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.624531 (E_RNA) where: Base-Base interactions energy: -862.097 where: short stacking energy: -355.361 Base-Backbone interact. energy: 0.543 local terms energy: -356.070089 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -75.131 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -98.572 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1178.087412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.087412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.379346 (E_RNA) where: Base-Base interactions energy: -855.759 where: short stacking energy: -345.996 Base-Backbone interact. energy: -1.583 local terms energy: -325.037317 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1174.522885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.522885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.161717 (E_RNA) where: Base-Base interactions energy: -851.263 where: short stacking energy: -349.081 Base-Backbone interact. energy: 0.451 local terms energy: -326.349541 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -104.377 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: 387 Temperature: 1.200000 Total energy: -1089.413310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.413310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.713556 (E_RNA) where: Base-Base interactions energy: -791.025 where: short stacking energy: -314.207 Base-Backbone interact. energy: 0.549 local terms energy: -303.238171 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1053.882405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.882405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.257478 (E_RNA) where: Base-Base interactions energy: -757.549 where: short stacking energy: -299.986 Base-Backbone interact. energy: 1.891 local terms energy: -304.599648 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1030.364321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.364321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.240259 (E_RNA) where: Base-Base interactions energy: -730.306 where: short stacking energy: -277.890 Base-Backbone interact. energy: -1.975 local terms energy: -302.959230 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1027.705675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.705675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.872122 (E_RNA) where: Base-Base interactions energy: -750.240 where: short stacking energy: -302.596 Base-Backbone interact. energy: -1.436 local terms energy: -284.196053 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1314.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.046246 (E_RNA) where: Base-Base interactions energy: -925.701 where: short stacking energy: -381.117 Base-Backbone interact. energy: -2.013 local terms energy: -387.331314 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -110.564 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1270.284165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.284165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.119004 (E_RNA) where: Base-Base interactions energy: -881.032 where: short stacking energy: -383.337 Base-Backbone interact. energy: -1.079 local terms energy: -389.007806 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -81.404 flat angles P-C4'-P energy: -56.952 tors. eta vs tors. theta energy: -114.303 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1224.441436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.441436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.212230 (E_RNA) where: Base-Base interactions energy: -875.652 where: short stacking energy: -345.169 Base-Backbone interact. energy: -0.946 local terms energy: -350.614510 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -92.293 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1223.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.537771 (E_RNA) where: Base-Base interactions energy: -871.160 where: short stacking energy: -356.556 Base-Backbone interact. energy: -2.152 local terms energy: -354.225868 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -104.534 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1197.571404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.571404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.060314 (E_RNA) where: Base-Base interactions energy: -834.924 where: short stacking energy: -347.666 Base-Backbone interact. energy: 0.696 local terms energy: -363.832142 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -106.221 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1178.911503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.911503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.075749 (E_RNA) where: Base-Base interactions energy: -849.911 where: short stacking energy: -350.725 Base-Backbone interact. energy: -2.268 local terms energy: -329.896827 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -96.057 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1116.453037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.453037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.282798 (E_RNA) where: Base-Base interactions energy: -781.051 where: short stacking energy: -305.801 Base-Backbone interact. energy: -0.139 local terms energy: -336.092561 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -95.206 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1102.919646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.919646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.879112 (E_RNA) where: Base-Base interactions energy: -813.930 where: short stacking energy: -314.722 Base-Backbone interact. energy: 3.708 local terms energy: -296.657001 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -93.095 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1053.843307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.843307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.313361 (E_RNA) where: Base-Base interactions energy: -747.166 where: short stacking energy: -308.864 Base-Backbone interact. energy: 3.903 local terms energy: -320.841163 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -84.720 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -983.628205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.628205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.131333 (E_RNA) where: Base-Base interactions energy: -713.360 where: short stacking energy: -284.742 Base-Backbone interact. energy: -0.921 local terms energy: -273.850246 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -76.202 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1294.103176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.103176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.531948 (E_RNA) where: Base-Base interactions energy: -920.265 where: short stacking energy: -374.163 Base-Backbone interact. energy: 0.899 local terms energy: -378.165963 where: bonds (distance) C4'-P energy: -72.885 bonds (distance) P-C4' energy: -71.928 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -107.226 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1259.333561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.333561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.582705 (E_RNA) where: Base-Base interactions energy: -898.585 where: short stacking energy: -368.834 Base-Backbone interact. energy: 0.091 local terms energy: -363.088995 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -78.655 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -106.146 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1222.422863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.422863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.914253 (E_RNA) where: Base-Base interactions energy: -861.513 where: short stacking energy: -366.704 Base-Backbone interact. energy: 0.141 local terms energy: -361.542333 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -109.125 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1212.702408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.702408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.803223 (E_RNA) where: Base-Base interactions energy: -871.173 where: short stacking energy: -354.763 Base-Backbone interact. energy: -1.275 local terms energy: -344.355226 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -105.900 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1193.035056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.035056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.934677 (E_RNA) where: Base-Base interactions energy: -825.655 where: short stacking energy: -339.582 Base-Backbone interact. energy: 2.821 local terms energy: -372.100421 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -73.396 flat angles C4'-P-C4' energy: -77.193 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -97.299 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1155.963780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.963780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.518844 (E_RNA) where: Base-Base interactions energy: -836.467 where: short stacking energy: -330.962 Base-Backbone interact. energy: -0.709 local terms energy: -320.342967 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1090.429018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.429018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.427561 (E_RNA) where: Base-Base interactions energy: -785.123 where: short stacking energy: -311.332 Base-Backbone interact. energy: 2.584 local terms energy: -309.888412 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1090.370111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.370111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.580222 (E_RNA) where: Base-Base interactions energy: -794.058 where: short stacking energy: -308.417 Base-Backbone interact. energy: -2.121 local terms energy: -302.400971 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: 8.210 (S_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: 389 Temperature: 1.300000 Total energy: -1045.495116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.495116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.158315 (E_RNA) where: Base-Base interactions energy: -761.965 where: short stacking energy: -294.211 Base-Backbone interact. energy: -1.100 local terms energy: -288.092813 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -997.840349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.840349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.979517 (E_RNA) where: Base-Base interactions energy: -730.139 where: short stacking energy: -284.916 Base-Backbone interact. energy: -1.148 local terms energy: -270.693256 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -84.481 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1282.820520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.820520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.012424 (E_RNA) where: Base-Base interactions energy: -913.136 where: short stacking energy: -368.120 Base-Backbone interact. energy: 0.363 local terms energy: -372.238719 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -79.002 flat angles P-C4'-P energy: -60.072 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1269.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.875457 (E_RNA) where: Base-Base interactions energy: -907.668 where: short stacking energy: -371.025 Base-Backbone interact. energy: 0.856 local terms energy: -365.063169 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -81.515 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -104.903 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1259.138304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.138304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.776697 (E_RNA) where: Base-Base interactions energy: -884.036 where: short stacking energy: -377.219 Base-Backbone interact. energy: -1.838 local terms energy: -373.903644 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -72.340 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -111.116 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1213.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.158024 (E_RNA) where: Base-Base interactions energy: -889.986 where: short stacking energy: -369.555 Base-Backbone interact. energy: -0.903 local terms energy: -327.268723 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -107.376 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1193.396721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.396721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.287661 (E_RNA) where: Base-Base interactions energy: -845.181 where: short stacking energy: -345.570 Base-Backbone interact. energy: -0.381 local terms energy: -348.725441 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -107.317 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1172.931777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.931777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.042433 (E_RNA) where: Base-Base interactions energy: -840.010 where: short stacking energy: -339.943 Base-Backbone interact. energy: 0.479 local terms energy: -334.511735 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -103.477 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1162.744309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.744309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.267293 (E_RNA) where: Base-Base interactions energy: -826.710 where: short stacking energy: -331.891 Base-Backbone interact. energy: -1.340 local terms energy: -340.217559 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1053.649895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.649895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.610006 (E_RNA) where: Base-Base interactions energy: -752.272 where: short stacking energy: -297.602 Base-Backbone interact. energy: -4.293 local terms energy: -301.045394 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -82.326 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1043.234741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.234741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.460201 (E_RNA) where: Base-Base interactions energy: -749.942 where: short stacking energy: -295.811 Base-Backbone interact. energy: -1.726 local terms energy: -296.792189 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -89.949 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1017.114026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.114026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.893861 (E_RNA) where: Base-Base interactions energy: -755.329 where: short stacking energy: -287.059 Base-Backbone interact. energy: -0.095 local terms energy: -268.469320 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1280.611308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.611308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.631258 (E_RNA) where: Base-Base interactions energy: -901.558 where: short stacking energy: -368.738 Base-Backbone interact. energy: -0.690 local terms energy: -380.382658 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -80.132 flat angles P-C4'-P energy: -62.686 tors. eta vs tors. theta energy: -105.496 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1281.414240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.414240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.780571 (E_RNA) where: Base-Base interactions energy: -910.528 where: short stacking energy: -372.955 Base-Backbone interact. energy: -0.914 local terms energy: -373.338980 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -108.785 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1246.765354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.765354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.904135 (E_RNA) where: Base-Base interactions energy: -874.427 where: short stacking energy: -368.908 Base-Backbone interact. energy: -1.121 local terms energy: -372.356409 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -109.119 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1233.050323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.050323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.745780 (E_RNA) where: Base-Base interactions energy: -889.108 where: short stacking energy: -368.550 Base-Backbone interact. energy: 0.679 local terms energy: -348.316668 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -113.154 Dist. restrs. and SS energy: 3.695 (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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1205.128390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.128390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.099650 (E_RNA) where: Base-Base interactions energy: -844.710 where: short stacking energy: -350.450 Base-Backbone interact. energy: -1.465 local terms energy: -359.924386 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -106.155 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1178.658546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.658546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.071379 (E_RNA) where: Base-Base interactions energy: -836.297 where: short stacking energy: -347.764 Base-Backbone interact. energy: -0.391 local terms energy: -343.383098 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -101.057 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1105.285949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.285949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.336164 (E_RNA) where: Base-Base interactions energy: -792.604 where: short stacking energy: -297.864 Base-Backbone interact. energy: 1.875 local terms energy: -320.606981 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1081.006434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.006434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.163544 (E_RNA) where: Base-Base interactions energy: -781.274 where: short stacking energy: -303.972 Base-Backbone interact. energy: -0.028 local terms energy: -302.861347 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -89.513 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1024.805831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.805831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.864480 (E_RNA) where: Base-Base interactions energy: -761.017 where: short stacking energy: -294.038 Base-Backbone interact. energy: 1.637 local terms energy: -266.484449 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -74.253 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -980.797460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.797460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.632869 (E_RNA) where: Base-Base interactions energy: -732.486 where: short stacking energy: -283.394 Base-Backbone interact. energy: 0.947 local terms energy: -253.093892 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1296.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.933283 (E_RNA) where: Base-Base interactions energy: -918.654 where: short stacking energy: -373.641 Base-Backbone interact. energy: -1.114 local terms energy: -380.165506 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -81.673 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1288.355219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.355219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.810496 (E_RNA) where: Base-Base interactions energy: -927.627 where: short stacking energy: -366.342 Base-Backbone interact. energy: -0.819 local terms energy: -362.364880 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -82.115 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -102.733 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1246.991592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.991592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.751018 (E_RNA) where: Base-Base interactions energy: -901.331 where: short stacking energy: -372.192 Base-Backbone interact. energy: -2.444 local terms energy: -343.976030 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -107.194 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1216.924717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.924717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.049434 (E_RNA) where: Base-Base interactions energy: -854.589 where: short stacking energy: -358.537 Base-Backbone interact. energy: 0.701 local terms energy: -364.161205 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -103.423 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1172.967149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.967149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.519225 (E_RNA) where: Base-Base interactions energy: -831.097 where: short stacking energy: -342.259 Base-Backbone interact. energy: -0.759 local terms energy: -341.663212 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -72.116 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -107.941 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1169.572129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.572129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.314901 (E_RNA) where: Base-Base interactions energy: -822.521 where: short stacking energy: -342.217 Base-Backbone interact. energy: 3.490 local terms energy: -351.284369 where: bonds (distance) C4'-P energy: -59.800 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -101.960 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1108.054861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.899686 (E_RNA) where: Base-Base interactions energy: -785.780 where: short stacking energy: -309.919 Base-Backbone interact. energy: -3.335 local terms energy: -324.785117 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: 5.845 (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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1064.086027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.086027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.839618 (E_RNA) where: Base-Base interactions energy: -763.884 where: short stacking energy: -309.394 Base-Backbone interact. energy: -1.970 local terms energy: -300.985722 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -84.873 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1052.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.539429 (E_RNA) where: Base-Base interactions energy: -769.376 where: short stacking energy: -315.604 Base-Backbone interact. energy: -2.305 local terms energy: -285.858564 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -994.450760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.450760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.760898 (E_RNA) where: Base-Base interactions energy: -704.553 where: short stacking energy: -265.121 Base-Backbone interact. energy: 2.053 local terms energy: -296.260954 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: 4.310 (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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1277.075461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.075461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.229495 (E_RNA) where: Base-Base interactions energy: -912.933 where: short stacking energy: -370.424 Base-Backbone interact. energy: -1.303 local terms energy: -366.992805 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 4.154 (S_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: 393 Temperature: 0.950000 Total energy: -1281.264944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.264944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.241435 (E_RNA) where: Base-Base interactions energy: -916.338 where: short stacking energy: -383.721 Base-Backbone interact. energy: -0.646 local terms energy: -365.257969 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -61.169 tors. eta vs tors. theta energy: -113.825 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1257.775410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.594591 (E_RNA) where: Base-Base interactions energy: -892.288 where: short stacking energy: -352.453 Base-Backbone interact. energy: -0.794 local terms energy: -367.512316 where: bonds (distance) C4'-P energy: -66.618 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -101.233 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1215.929837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.929837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.776479 (E_RNA) where: Base-Base interactions energy: -854.230 where: short stacking energy: -351.902 Base-Backbone interact. energy: -1.540 local terms energy: -361.005787 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -105.137 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1190.798114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.798114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.290483 (E_RNA) where: Base-Base interactions energy: -858.857 where: short stacking energy: -348.706 Base-Backbone interact. energy: -1.261 local terms energy: -331.172536 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -81.662 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -95.200 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1176.597082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.597082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.382491 (E_RNA) where: Base-Base interactions energy: -847.556 where: short stacking energy: -351.034 Base-Backbone interact. energy: -1.342 local terms energy: -328.484556 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -107.426 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1110.724380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.724380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.636427 (E_RNA) where: Base-Base interactions energy: -780.888 where: short stacking energy: -307.093 Base-Backbone interact. energy: -1.351 local terms energy: -331.397896 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1070.909843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.909843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.369741 (E_RNA) where: Base-Base interactions energy: -765.946 where: short stacking energy: -305.496 Base-Backbone interact. energy: 1.298 local terms energy: -311.721715 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -86.003 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1045.753596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.753596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.075965 (E_RNA) where: Base-Base interactions energy: -768.236 where: short stacking energy: -301.363 Base-Backbone interact. energy: 0.409 local terms energy: -283.248580 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1015.532431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.532431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.642997 (E_RNA) where: Base-Base interactions energy: -748.821 where: short stacking energy: -299.433 Base-Backbone interact. energy: 1.920 local terms energy: -274.741692 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -72.510 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1287.978038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.978038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.644728 (E_RNA) where: Base-Base interactions energy: -899.705 where: short stacking energy: -375.806 Base-Backbone interact. energy: -0.724 local terms energy: -391.215162 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -112.640 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1297.051790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.051790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.721151 (E_RNA) where: Base-Base interactions energy: -922.254 where: short stacking energy: -386.574 Base-Backbone interact. energy: -0.627 local terms energy: -374.839461 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -84.507 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -111.084 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1232.466488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.466488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.080375 (E_RNA) where: Base-Base interactions energy: -867.883 where: short stacking energy: -362.415 Base-Backbone interact. energy: -1.066 local terms energy: -364.130542 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -68.624 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -102.718 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1261.337657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.337657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.280543 (E_RNA) where: Base-Base interactions energy: -914.850 where: short stacking energy: -362.700 Base-Backbone interact. energy: 0.154 local terms energy: -349.584099 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -101.478 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1194.746616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.746616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.289561 (E_RNA) where: Base-Base interactions energy: -842.285 where: short stacking energy: -346.552 Base-Backbone interact. energy: -0.873 local terms energy: -352.131641 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -100.302 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1202.081790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.081790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.516785 (E_RNA) where: Base-Base interactions energy: -847.572 where: short stacking energy: -354.728 Base-Backbone interact. energy: 0.565 local terms energy: -359.509870 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -111.162 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1088.628568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.628568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.579203 (E_RNA) where: Base-Base interactions energy: -757.235 where: short stacking energy: -311.609 Base-Backbone interact. energy: -1.914 local terms energy: -331.430523 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -89.435 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1054.899258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.899258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.602420 (E_RNA) where: Base-Base interactions energy: -774.036 where: short stacking energy: -299.132 Base-Backbone interact. energy: 0.268 local terms energy: -286.834580 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: 5.703 (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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1013.429354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.429354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.961539 (E_RNA) where: Base-Base interactions energy: -734.336 where: short stacking energy: -283.964 Base-Backbone interact. energy: -1.075 local terms energy: -284.550824 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -59.911 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 6.532 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1034.462681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.462681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.158005 (E_RNA) where: Base-Base interactions energy: -738.287 where: short stacking energy: -291.442 Base-Backbone interact. energy: -1.956 local terms energy: -299.915017 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1264.789037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.789037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.979981 (E_RNA) where: Base-Base interactions energy: -900.319 where: short stacking energy: -364.714 Base-Backbone interact. energy: -1.564 local terms energy: -364.097896 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -99.206 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1279.808252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.808252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.343954 (E_RNA) where: Base-Base interactions energy: -917.604 where: short stacking energy: -379.530 Base-Backbone interact. energy: 0.128 local terms energy: -363.300575 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -107.365 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1237.417268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.417268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.092980 (E_RNA) where: Base-Base interactions energy: -866.578 where: short stacking energy: -365.897 Base-Backbone interact. energy: -0.061 local terms energy: -371.453389 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -80.502 flat angles P-C4'-P energy: -64.995 tors. eta vs tors. theta energy: -111.099 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1230.524190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.524190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.739248 (E_RNA) where: Base-Base interactions energy: -889.479 where: short stacking energy: -351.802 Base-Backbone interact. energy: -1.829 local terms energy: -342.430952 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -98.394 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1192.943320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.943320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.501281 (E_RNA) where: Base-Base interactions energy: -836.008 where: short stacking energy: -350.365 Base-Backbone interact. energy: -1.791 local terms energy: -356.702155 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -110.875 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1191.051405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.051405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.683539 (E_RNA) where: Base-Base interactions energy: -849.424 where: short stacking energy: -348.563 Base-Backbone interact. energy: -0.544 local terms energy: -344.716154 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -106.822 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1095.822645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.822645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.567116 (E_RNA) where: Base-Base interactions energy: -783.903 where: short stacking energy: -296.926 Base-Backbone interact. energy: -1.330 local terms energy: -314.334388 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -86.194 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1077.413225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.413225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.592161 (E_RNA) where: Base-Base interactions energy: -779.617 where: short stacking energy: -293.914 Base-Backbone interact. energy: -0.814 local terms energy: -302.160542 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1019.473045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.473045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.793858 (E_RNA) where: Base-Base interactions energy: -735.240 where: short stacking energy: -292.282 Base-Backbone interact. energy: 0.161 local terms energy: -286.713922 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1020.256455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.256455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.097528 (E_RNA) where: Base-Base interactions energy: -758.041 where: short stacking energy: -298.942 Base-Backbone interact. energy: -0.738 local terms energy: -270.318392 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 8.841 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1299.579175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.579175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.114864 (E_RNA) where: Base-Base interactions energy: -914.513 where: short stacking energy: -378.935 Base-Backbone interact. energy: -0.246 local terms energy: -385.355461 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -80.540 flat angles P-C4'-P energy: -63.220 tors. eta vs tors. theta energy: -109.743 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1252.470726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.470726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.314088 (E_RNA) where: Base-Base interactions energy: -875.426 where: short stacking energy: -375.599 Base-Backbone interact. energy: -0.989 local terms energy: -376.898869 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -77.652 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -110.785 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1226.581692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.581692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.482882 (E_RNA) where: Base-Base interactions energy: -871.370 where: short stacking energy: -358.385 Base-Backbone interact. energy: -0.892 local terms energy: -355.221009 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -106.510 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: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1250.161502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.161502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.997206 (E_RNA) where: Base-Base interactions energy: -894.791 where: short stacking energy: -352.751 Base-Backbone interact. energy: -0.235 local terms energy: -357.971189 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -108.461 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1210.193356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.193356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.914602 (E_RNA) where: Base-Base interactions energy: -853.950 where: short stacking energy: -362.959 Base-Backbone interact. energy: 3.387 local terms energy: -360.352151 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -107.295 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1198.793852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.793852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.050044 (E_RNA) where: Base-Base interactions energy: -859.017 where: short stacking energy: -369.695 Base-Backbone interact. energy: -0.353 local terms energy: -344.679815 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -104.484 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1095.740589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.740589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.702215 (E_RNA) where: Base-Base interactions energy: -793.650 where: short stacking energy: -306.890 Base-Backbone interact. energy: -1.873 local terms energy: -306.178499 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 5.962 (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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1093.105190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.105190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.334118 (E_RNA) where: Base-Base interactions energy: -782.581 where: short stacking energy: -317.683 Base-Backbone interact. energy: -0.222 local terms energy: -317.531632 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1057.574432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.574432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.676135 (E_RNA) where: Base-Base interactions energy: -795.686 where: short stacking energy: -318.688 Base-Backbone interact. energy: -0.424 local terms energy: -266.566396 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1003.347711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.347711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.827481 (E_RNA) where: Base-Base interactions energy: -736.818 where: short stacking energy: -284.033 Base-Backbone interact. energy: 2.397 local terms energy: -275.406912 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -79.235 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1301.414485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.414485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.820699 (E_RNA) where: Base-Base interactions energy: -923.070 where: short stacking energy: -364.163 Base-Backbone interact. energy: -0.558 local terms energy: -380.919212 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -71.948 flat angles C4'-P-C4' energy: -78.967 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -103.953 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1290.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.220923 (E_RNA) where: Base-Base interactions energy: -907.276 where: short stacking energy: -388.451 Base-Backbone interact. energy: 0.339 local terms energy: -384.283707 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -72.725 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -116.535 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1247.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.743811 (E_RNA) where: Base-Base interactions energy: -875.304 where: short stacking energy: -374.771 Base-Backbone interact. energy: -1.332 local terms energy: -371.107456 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -109.145 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1220.592410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.592410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.621871 (E_RNA) where: Base-Base interactions energy: -867.323 where: short stacking energy: -365.575 Base-Backbone interact. energy: -0.610 local terms energy: -353.688602 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -107.856 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1224.840141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.840141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.399576 (E_RNA) where: Base-Base interactions energy: -888.499 where: short stacking energy: -366.699 Base-Backbone interact. energy: -1.146 local terms energy: -338.753879 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -107.916 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1124.922801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.922801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.628524 (E_RNA) where: Base-Base interactions energy: -809.192 where: short stacking energy: -338.957 Base-Backbone interact. energy: -0.466 local terms energy: -320.969842 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -95.869 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: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1158.526404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.600380 (E_RNA) where: Base-Base interactions energy: -818.034 where: short stacking energy: -349.346 Base-Backbone interact. energy: 0.082 local terms energy: -342.648881 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -105.899 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1083.811941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.811941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.256066 (E_RNA) where: Base-Base interactions energy: -780.854 where: short stacking energy: -307.350 Base-Backbone interact. energy: -1.621 local terms energy: -304.780852 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -85.199 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1057.927144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.927144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.899274 (E_RNA) where: Base-Base interactions energy: -743.099 where: short stacking energy: -292.191 Base-Backbone interact. energy: -1.757 local terms energy: -316.044007 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -74.352 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -90.077 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -986.642803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.642803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.435256 (E_RNA) where: Base-Base interactions energy: -722.512 where: short stacking energy: -285.224 Base-Backbone interact. energy: 1.122 local terms energy: -271.045230 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -81.730 Dist. restrs. and SS energy: 5.792 (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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1313.430458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.236746 (E_RNA) where: Base-Base interactions energy: -937.892 where: short stacking energy: -386.664 Base-Backbone interact. energy: 0.412 local terms energy: -376.757180 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -108.095 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1277.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.688563 (E_RNA) where: Base-Base interactions energy: -896.501 where: short stacking energy: -384.984 Base-Backbone interact. energy: -0.337 local terms energy: -380.850233 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -84.185 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -119.343 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1250.936134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.936134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.700930 (E_RNA) where: Base-Base interactions energy: -881.490 where: short stacking energy: -360.951 Base-Backbone interact. energy: -0.676 local terms energy: -369.535473 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -72.300 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -106.269 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1214.246930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.246930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.706186 (E_RNA) where: Base-Base interactions energy: -853.829 where: short stacking energy: -361.063 Base-Backbone interact. energy: -0.938 local terms energy: -360.939524 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1200.497829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.497829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.893923 (E_RNA) where: Base-Base interactions energy: -846.023 where: short stacking energy: -335.680 Base-Backbone interact. energy: -0.689 local terms energy: -356.181484 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -98.454 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1138.328706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.328706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.943370 (E_RNA) where: Base-Base interactions energy: -809.939 where: short stacking energy: -332.790 Base-Backbone interact. energy: -1.590 local terms energy: -331.415135 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -96.819 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1145.463212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.463212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.183508 (E_RNA) where: Base-Base interactions energy: -837.426 where: short stacking energy: -337.560 Base-Backbone interact. energy: 0.917 local terms energy: -310.674397 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -102.931 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1071.406280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.406280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.178992 (E_RNA) where: Base-Base interactions energy: -766.812 where: short stacking energy: -311.660 Base-Backbone interact. energy: -0.061 local terms energy: -309.306277 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1030.680095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.680095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.337291 (E_RNA) where: Base-Base interactions energy: -759.822 where: short stacking energy: -297.741 Base-Backbone interact. energy: -0.938 local terms energy: -271.578077 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1035.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.350422 (E_RNA) where: Base-Base interactions energy: -737.880 where: short stacking energy: -291.861 Base-Backbone interact. energy: 2.852 local terms energy: -303.322600 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -81.043 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1299.964027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.964027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.421894 (E_RNA) where: Base-Base interactions energy: -921.220 where: short stacking energy: -387.740 Base-Backbone interact. energy: -0.430 local terms energy: -378.771916 where: bonds (distance) C4'-P energy: -71.167 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -76.805 flat angles P-C4'-P energy: -60.399 tors. eta vs tors. theta energy: -112.220 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1274.525979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.525979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.010048 (E_RNA) where: Base-Base interactions energy: -893.952 where: short stacking energy: -372.703 Base-Backbone interact. energy: -0.919 local terms energy: -380.138844 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -71.436 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -112.201 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1236.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.042701 (E_RNA) where: Base-Base interactions energy: -883.935 where: short stacking energy: -379.492 Base-Backbone interact. energy: 0.466 local terms energy: -353.573400 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -110.238 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1204.283608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.283608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.049775 (E_RNA) where: Base-Base interactions energy: -852.967 where: short stacking energy: -358.988 Base-Backbone interact. energy: 0.128 local terms energy: -352.210239 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -66.046 flat angles C4'-P-C4' energy: -71.063 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -103.749 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1220.722129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.722129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.238683 (E_RNA) where: Base-Base interactions energy: -862.924 where: short stacking energy: -341.715 Base-Backbone interact. energy: -0.368 local terms energy: -360.946543 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -105.094 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1170.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.885259 (E_RNA) where: Base-Base interactions energy: -828.668 where: short stacking energy: -335.186 Base-Backbone interact. energy: -1.709 local terms energy: -340.509044 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1110.567120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.567120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.292677 (E_RNA) where: Base-Base interactions energy: -798.340 where: short stacking energy: -318.172 Base-Backbone interact. energy: -4.047 local terms energy: -312.905833 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -68.596 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1054.835662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.835662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.750369 (E_RNA) where: Base-Base interactions energy: -761.642 where: short stacking energy: -293.250 Base-Backbone interact. energy: 0.136 local terms energy: -297.244328 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -82.388 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1012.144790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.144790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.029952 (E_RNA) where: Base-Base interactions energy: -742.454 where: short stacking energy: -290.006 Base-Backbone interact. energy: 0.217 local terms energy: -278.392738 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -997.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.410078 (E_RNA) where: Base-Base interactions energy: -704.107 where: short stacking energy: -271.624 Base-Backbone interact. energy: -0.849 local terms energy: -299.454059 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -83.605 Dist. restrs. and SS energy: 6.455 (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: 400 Temperature: 0.900000 Total energy: -1279.266770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.266770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.452649 (E_RNA) where: Base-Base interactions energy: -891.986 where: short stacking energy: -373.169 Base-Backbone interact. energy: -0.426 local terms energy: -389.095608 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -73.572 flat angles C4'-P-C4' energy: -80.380 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -110.870 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1270.627783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.627783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.168753 (E_RNA) where: Base-Base interactions energy: -899.903 where: short stacking energy: -378.421 Base-Backbone interact. energy: -0.249 local terms energy: -371.016156 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -112.925 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1245.745372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.745372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.141706 (E_RNA) where: Base-Base interactions energy: -880.005 where: short stacking energy: -361.413 Base-Backbone interact. energy: -0.796 local terms energy: -365.340677 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -105.709 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1223.725063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.725063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.594216 (E_RNA) where: Base-Base interactions energy: -857.373 where: short stacking energy: -360.838 Base-Backbone interact. energy: 0.069 local terms energy: -367.290567 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -111.573 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1191.248653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.248653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.504908 (E_RNA) where: Base-Base interactions energy: -855.132 where: short stacking energy: -335.379 Base-Backbone interact. energy: -2.741 local terms energy: -335.632097 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -95.366 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1194.914017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.914017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.547431 (E_RNA) where: Base-Base interactions energy: -843.364 where: short stacking energy: -334.725 Base-Backbone interact. energy: 0.899 local terms energy: -356.082026 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -74.136 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -101.620 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1104.792326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.792326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.410987 (E_RNA) where: Base-Base interactions energy: -786.494 where: short stacking energy: -326.860 Base-Backbone interact. energy: -0.853 local terms energy: -322.064173 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -96.314 Dist. restrs. and SS energy: 4.619 (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: 400 Temperature: 1.250000 Total energy: -1041.747602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.747602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.886742 (E_RNA) where: Base-Base interactions energy: -746.684 where: short stacking energy: -295.812 Base-Backbone interact. energy: 0.216 local terms energy: -297.418703 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1037.278101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.278101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.697306 (E_RNA) where: Base-Base interactions energy: -752.375 where: short stacking energy: -293.119 Base-Backbone interact. energy: -1.358 local terms energy: -292.965049 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -73.847 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1003.241490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.241490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.157890 (E_RNA) where: Base-Base interactions energy: -723.673 where: short stacking energy: -278.425 Base-Backbone interact. energy: -2.239 local terms energy: -287.007500 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1279.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.421239 (E_RNA) where: Base-Base interactions energy: -895.663 where: short stacking energy: -376.960 Base-Backbone interact. energy: 0.137 local terms energy: -387.259838 where: bonds (distance) C4'-P energy: -70.769 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -84.831 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -105.487 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1255.724853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.724853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.845678 (E_RNA) where: Base-Base interactions energy: -902.277 where: short stacking energy: -367.921 Base-Backbone interact. energy: 0.666 local terms energy: -355.234307 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1237.384689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.384689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.251369 (E_RNA) where: Base-Base interactions energy: -870.001 where: short stacking energy: -355.216 Base-Backbone interact. energy: -0.647 local terms energy: -367.602815 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -110.519 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1198.748755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.748755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.083143 (E_RNA) where: Base-Base interactions energy: -859.007 where: short stacking energy: -354.800 Base-Backbone interact. energy: -0.919 local terms energy: -340.157597 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -109.075 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1188.370422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.370422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.694372 (E_RNA) where: Base-Base interactions energy: -842.396 where: short stacking energy: -345.355 Base-Backbone interact. energy: -0.424 local terms energy: -347.873853 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -55.354 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1194.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.750940 (E_RNA) where: Base-Base interactions energy: -864.662 where: short stacking energy: -332.144 Base-Backbone interact. energy: -2.023 local terms energy: -330.066411 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -63.584 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -95.173 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1078.705872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.705872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.865482 (E_RNA) where: Base-Base interactions energy: -780.968 where: short stacking energy: -309.072 Base-Backbone interact. energy: 1.262 local terms energy: -304.160076 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1074.424983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.424983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.244702 (E_RNA) where: Base-Base interactions energy: -791.506 where: short stacking energy: -305.034 Base-Backbone interact. energy: 0.831 local terms energy: -286.569334 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1021.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.779644 (E_RNA) where: Base-Base interactions energy: -739.968 where: short stacking energy: -299.843 Base-Backbone interact. energy: -0.775 local terms energy: -289.036452 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -79.489 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -990.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.445423 (E_RNA) where: Base-Base interactions energy: -711.421 where: short stacking energy: -297.116 Base-Backbone interact. energy: 2.973 local terms energy: -298.216388 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: 16.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1286.045164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.045164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.675452 (E_RNA) where: Base-Base interactions energy: -900.316 where: short stacking energy: -366.613 Base-Backbone interact. energy: 0.307 local terms energy: -388.667130 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -111.155 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1273.025501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.025501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.515913 (E_RNA) where: Base-Base interactions energy: -896.789 where: short stacking energy: -377.940 Base-Backbone interact. energy: -1.521 local terms energy: -378.205922 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -68.895 flat angles C4'-P-C4' energy: -71.949 flat angles P-C4'-P energy: -59.751 tors. eta vs tors. theta energy: -107.709 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: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1244.359581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.359581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.412363 (E_RNA) where: Base-Base interactions energy: -889.531 where: short stacking energy: -362.706 Base-Backbone interact. energy: -2.975 local terms energy: -352.905621 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1211.531758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.531758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.160617 (E_RNA) where: Base-Base interactions energy: -870.403 where: short stacking energy: -359.808 Base-Backbone interact. energy: -2.150 local terms energy: -339.607097 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -103.414 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1214.877194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.877194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.733486 (E_RNA) where: Base-Base interactions energy: -859.646 where: short stacking energy: -346.790 Base-Backbone interact. energy: -1.487 local terms energy: -357.600290 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -79.343 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -103.229 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1173.404555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.404555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.305800 (E_RNA) where: Base-Base interactions energy: -838.886 where: short stacking energy: -350.731 Base-Backbone interact. energy: -0.431 local terms energy: -334.989381 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -79.507 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -105.633 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1092.564447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.564447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.582013 (E_RNA) where: Base-Base interactions energy: -791.683 where: short stacking energy: -302.844 Base-Backbone interact. energy: -2.237 local terms energy: -303.662009 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -67.747 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -77.596 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1079.956564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.956564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.240389 (E_RNA) where: Base-Base interactions energy: -771.145 where: short stacking energy: -313.508 Base-Backbone interact. energy: 5.773 local terms energy: -316.868067 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -91.043 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1014.108120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.108120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.120373 (E_RNA) where: Base-Base interactions energy: -718.437 where: short stacking energy: -283.575 Base-Backbone interact. energy: 5.309 local terms energy: -306.583083 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1015.931394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.931394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.149544 (E_RNA) where: Base-Base interactions energy: -730.967 where: short stacking energy: -278.885 Base-Backbone interact. energy: -0.883 local terms energy: -288.300278 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1285.872370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.872370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.484668 (E_RNA) where: Base-Base interactions energy: -926.219 where: short stacking energy: -383.614 Base-Backbone interact. energy: 1.256 local terms energy: -364.521914 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1294.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.305099 (E_RNA) where: Base-Base interactions energy: -909.038 where: short stacking energy: -384.704 Base-Backbone interact. energy: -0.840 local terms energy: -389.524312 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -74.307 flat angles C4'-P-C4' energy: -81.251 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -114.632 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1263.848225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.848225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.455657 (E_RNA) where: Base-Base interactions energy: -895.896 where: short stacking energy: -374.024 Base-Backbone interact. energy: -1.167 local terms energy: -367.392992 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -80.217 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -112.640 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1233.643809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.643809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.591962 (E_RNA) where: Base-Base interactions energy: -877.876 where: short stacking energy: -353.040 Base-Backbone interact. energy: -0.625 local terms energy: -359.091336 where: bonds (distance) C4'-P energy: -65.654 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -79.507 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -101.444 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1180.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.186210 (E_RNA) where: Base-Base interactions energy: -851.711 where: short stacking energy: -350.508 Base-Backbone interact. energy: 0.579 local terms energy: -330.054180 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -103.675 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1162.904433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.904433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.098453 (E_RNA) where: Base-Base interactions energy: -842.058 where: short stacking energy: -338.419 Base-Backbone interact. energy: 1.077 local terms energy: -326.117619 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -101.785 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1076.392883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.392883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.415007 (E_RNA) where: Base-Base interactions energy: -766.817 where: short stacking energy: -301.919 Base-Backbone interact. energy: -0.811 local terms energy: -314.787408 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 6.022 (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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1073.231383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.231383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.799488 (E_RNA) where: Base-Base interactions energy: -770.633 where: short stacking energy: -303.993 Base-Backbone interact. energy: -1.427 local terms energy: -302.739677 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -84.847 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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1034.752166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.752166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.281852 (E_RNA) where: Base-Base interactions energy: -758.823 where: short stacking energy: -296.593 Base-Backbone interact. energy: -3.564 local terms energy: -273.894630 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -81.591 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1001.132205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.132205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.237010 (E_RNA) where: Base-Base interactions energy: -754.086 where: short stacking energy: -288.789 Base-Backbone interact. energy: -0.383 local terms energy: -251.768443 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1279.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.220103 (E_RNA) where: Base-Base interactions energy: -900.587 where: short stacking energy: -372.618 Base-Backbone interact. energy: -0.350 local terms energy: -381.283047 where: bonds (distance) C4'-P energy: -75.257 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -56.355 tors. eta vs tors. theta energy: -110.227 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1277.043970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.043970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.744504 (E_RNA) where: Base-Base interactions energy: -905.805 where: short stacking energy: -374.515 Base-Backbone interact. energy: -1.073 local terms energy: -372.866747 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -108.462 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1256.936916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.936916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.009251 (E_RNA) where: Base-Base interactions energy: -884.008 where: short stacking energy: -359.065 Base-Backbone interact. energy: -3.885 local terms energy: -370.115559 where: bonds (distance) C4'-P energy: -71.526 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -77.853 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -103.530 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1247.176808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.176808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.264031 (E_RNA) where: Base-Base interactions energy: -887.308 where: short stacking energy: -354.930 Base-Backbone interact. energy: -2.129 local terms energy: -360.826897 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -64.846 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -107.433 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1188.815537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.815537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.699665 (E_RNA) where: Base-Base interactions energy: -851.123 where: short stacking energy: -351.195 Base-Backbone interact. energy: -1.188 local terms energy: -337.916889 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -101.798 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1177.423941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.423941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.640017 (E_RNA) where: Base-Base interactions energy: -826.762 where: short stacking energy: -334.972 Base-Backbone interact. energy: -0.475 local terms energy: -353.402710 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -105.938 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1093.904598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.904598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.833926 (E_RNA) where: Base-Base interactions energy: -782.511 where: short stacking energy: -317.970 Base-Backbone interact. energy: -1.466 local terms energy: -311.231388 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -69.590 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -94.758 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1068.690662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.690662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.049848 (E_RNA) where: Base-Base interactions energy: -772.411 where: short stacking energy: -295.768 Base-Backbone interact. energy: 1.354 local terms energy: -301.993200 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -79.525 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1034.078978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.078978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.285098 (E_RNA) where: Base-Base interactions energy: -738.441 where: short stacking energy: -302.270 Base-Backbone interact. energy: -1.399 local terms energy: -302.445261 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -997.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.977914 (E_RNA) where: Base-Base interactions energy: -722.038 where: short stacking energy: -270.316 Base-Backbone interact. energy: -0.255 local terms energy: -281.684588 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -79.286 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1298.723168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.723168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.586147 (E_RNA) where: Base-Base interactions energy: -905.441 where: short stacking energy: -389.221 Base-Backbone interact. energy: 0.011 local terms energy: -394.156173 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -82.965 flat angles P-C4'-P energy: -60.275 tors. eta vs tors. theta energy: -114.347 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: 405 Temperature: 0.950000 Total energy: -1259.636714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.636714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.878111 (E_RNA) where: Base-Base interactions energy: -886.598 where: short stacking energy: -362.384 Base-Backbone interact. energy: -0.815 local terms energy: -372.465704 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -103.682 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1243.069336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.069336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.418965 (E_RNA) where: Base-Base interactions energy: -877.319 where: short stacking energy: -354.918 Base-Backbone interact. energy: -0.713 local terms energy: -365.386748 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1253.936147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.936147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.588307 (E_RNA) where: Base-Base interactions energy: -887.502 where: short stacking energy: -351.616 Base-Backbone interact. energy: -2.521 local terms energy: -366.565223 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -106.017 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1171.260948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.260948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.053600 (E_RNA) where: Base-Base interactions energy: -825.976 where: short stacking energy: -346.912 Base-Backbone interact. energy: -0.722 local terms energy: -345.438783 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -71.819 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -98.257 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1174.414097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.414097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.483948 (E_RNA) where: Base-Base interactions energy: -843.176 where: short stacking energy: -344.988 Base-Backbone interact. energy: -1.543 local terms energy: -330.765066 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -101.525 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1114.124119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.124119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.229481 (E_RNA) where: Base-Base interactions energy: -794.343 where: short stacking energy: -321.098 Base-Backbone interact. energy: -1.194 local terms energy: -319.692432 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -89.353 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1061.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.442796 (E_RNA) where: Base-Base interactions energy: -771.009 where: short stacking energy: -303.275 Base-Backbone interact. energy: 1.168 local terms energy: -293.600981 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -89.265 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: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1036.011829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.011829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.578974 (E_RNA) where: Base-Base interactions energy: -743.742 where: short stacking energy: -279.624 Base-Backbone interact. energy: -0.238 local terms energy: -296.598762 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -71.914 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: 4.567 (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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1006.300257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.300257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.145812 (E_RNA) where: Base-Base interactions energy: -734.809 where: short stacking energy: -296.349 Base-Backbone interact. energy: -0.817 local terms energy: -272.519934 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -74.551 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1277.771585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.771585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.494718 (E_RNA) where: Base-Base interactions energy: -898.856 where: short stacking energy: -380.642 Base-Backbone interact. energy: -1.825 local terms energy: -377.814062 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -117.228 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1275.286767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.286767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.265000 (E_RNA) where: Base-Base interactions energy: -889.848 where: short stacking energy: -366.913 Base-Backbone interact. energy: -0.675 local terms energy: -385.742071 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -82.057 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -113.324 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1245.083722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.083722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.869549 (E_RNA) where: Base-Base interactions energy: -879.453 where: short stacking energy: -379.162 Base-Backbone interact. energy: -0.101 local terms energy: -366.315260 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -56.595 tors. eta vs tors. theta energy: -104.524 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1230.408269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.408269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.050425 (E_RNA) where: Base-Base interactions energy: -868.810 where: short stacking energy: -350.204 Base-Backbone interact. energy: -0.373 local terms energy: -365.867181 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -109.922 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1188.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.848959 (E_RNA) where: Base-Base interactions energy: -840.040 where: short stacking energy: -338.149 Base-Backbone interact. energy: -0.802 local terms energy: -353.007417 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -71.397 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -106.327 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1167.990301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.990301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.204538 (E_RNA) where: Base-Base interactions energy: -839.800 where: short stacking energy: -348.785 Base-Backbone interact. energy: -0.236 local terms energy: -329.168858 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -98.592 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1101.613800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.613800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.216255 (E_RNA) where: Base-Base interactions energy: -802.620 where: short stacking energy: -317.401 Base-Backbone interact. energy: 2.009 local terms energy: -302.604720 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -84.895 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1052.165622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.165622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.994972 (E_RNA) where: Base-Base interactions energy: -758.125 where: short stacking energy: -291.894 Base-Backbone interact. energy: -1.383 local terms energy: -295.486754 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -85.303 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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1015.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.852366 (E_RNA) where: Base-Base interactions energy: -736.898 where: short stacking energy: -277.446 Base-Backbone interact. energy: 1.948 local terms energy: -282.902395 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -65.099 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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1032.812133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.812133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.163385 (E_RNA) where: Base-Base interactions energy: -750.237 where: short stacking energy: -292.421 Base-Backbone interact. energy: -2.803 local terms energy: -290.123606 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: 10.351 (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: 407 Temperature: 0.900000 Total energy: -1283.061710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.061710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.947470 (E_RNA) where: Base-Base interactions energy: -908.500 where: short stacking energy: -383.088 Base-Backbone interact. energy: -0.669 local terms energy: -374.778463 where: bonds (distance) C4'-P energy: -66.424 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -77.285 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -117.362 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1259.629344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.629344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.902730 (E_RNA) where: Base-Base interactions energy: -899.967 where: short stacking energy: -381.235 Base-Backbone interact. energy: -1.704 local terms energy: -359.232425 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -52.406 tors. eta vs tors. theta energy: -109.665 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1248.194194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.194194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.386275 (E_RNA) where: Base-Base interactions energy: -883.229 where: short stacking energy: -375.682 Base-Backbone interact. energy: -0.909 local terms energy: -365.248495 where: bonds (distance) C4'-P energy: -65.538 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -110.028 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: 407 Temperature: 1.050000 Total energy: -1217.169224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.169224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.892882 (E_RNA) where: Base-Base interactions energy: -880.162 where: short stacking energy: -356.147 Base-Backbone interact. energy: -1.664 local terms energy: -338.067744 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -95.654 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1190.291849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.291849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.989087 (E_RNA) where: Base-Base interactions energy: -855.761 where: short stacking energy: -342.391 Base-Backbone interact. energy: -0.157 local terms energy: -335.071403 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -109.530 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1175.466749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.466749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.584301 (E_RNA) where: Base-Base interactions energy: -831.950 where: short stacking energy: -328.399 Base-Backbone interact. energy: -0.415 local terms energy: -347.218822 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -101.519 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1104.195681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.195681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.819517 (E_RNA) where: Base-Base interactions energy: -795.734 where: short stacking energy: -323.171 Base-Backbone interact. energy: 2.280 local terms energy: -313.365989 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -93.619 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1038.542393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.542393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.351753 (E_RNA) where: Base-Base interactions energy: -750.429 where: short stacking energy: -288.951 Base-Backbone interact. energy: 2.467 local terms energy: -298.390508 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -69.959 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1010.569948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.569948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.235539 (E_RNA) where: Base-Base interactions energy: -728.445 where: short stacking energy: -280.722 Base-Backbone interact. energy: 3.360 local terms energy: -287.150497 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -76.012 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1004.414309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.414309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.431954 (E_RNA) where: Base-Base interactions energy: -738.111 where: short stacking energy: -299.891 Base-Backbone interact. energy: 0.849 local terms energy: -269.169816 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1294.838851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.838851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.208082 (E_RNA) where: Base-Base interactions energy: -918.611 where: short stacking energy: -398.489 Base-Backbone interact. energy: -0.654 local terms energy: -375.943611 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -116.611 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1274.029896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.029896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.677818 (E_RNA) where: Base-Base interactions energy: -901.595 where: short stacking energy: -373.527 Base-Backbone interact. energy: -0.299 local terms energy: -373.784069 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -73.033 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -109.054 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1243.475982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.475982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.293943 (E_RNA) where: Base-Base interactions energy: -893.855 where: short stacking energy: -355.530 Base-Backbone interact. energy: -0.579 local terms energy: -350.860152 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -109.394 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1214.891543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.891543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.069060 (E_RNA) where: Base-Base interactions energy: -862.276 where: short stacking energy: -352.024 Base-Backbone interact. energy: -0.642 local terms energy: -353.150396 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -102.288 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1196.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.494585 (E_RNA) where: Base-Base interactions energy: -847.910 where: short stacking energy: -347.378 Base-Backbone interact. energy: -0.269 local terms energy: -351.315165 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -101.542 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1199.019929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.019929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.473244 (E_RNA) where: Base-Base interactions energy: -855.611 where: short stacking energy: -339.244 Base-Backbone interact. energy: 1.208 local terms energy: -348.070851 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -54.232 tors. eta vs tors. theta energy: -107.139 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1068.031655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.835747 (E_RNA) where: Base-Base interactions energy: -766.259 where: short stacking energy: -306.670 Base-Backbone interact. energy: -0.793 local terms energy: -305.783660 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -84.752 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1085.721827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.454136 (E_RNA) where: Base-Base interactions energy: -779.330 where: short stacking energy: -315.159 Base-Backbone interact. energy: 0.652 local terms energy: -311.776133 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -68.683 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -91.296 Dist. restrs. and SS energy: 4.732 (S_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: 408 Temperature: 1.300000 Total energy: -1023.230075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.230075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.861937 (E_RNA) where: Base-Base interactions energy: -733.000 where: short stacking energy: -276.709 Base-Backbone interact. energy: 1.561 local terms energy: -294.423769 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -997.101386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.101386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.846036 (E_RNA) where: Base-Base interactions energy: -723.425 where: short stacking energy: -282.035 Base-Backbone interact. energy: 1.516 local terms energy: -280.937395 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -73.286 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1313.556385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.556385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.368311 (E_RNA) where: Base-Base interactions energy: -918.087 where: short stacking energy: -394.548 Base-Backbone interact. energy: 0.434 local terms energy: -396.715281 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -121.050 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1259.788656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.788656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.323666 (E_RNA) where: Base-Base interactions energy: -889.478 where: short stacking energy: -382.662 Base-Backbone interact. energy: -1.539 local terms energy: -369.307154 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -81.225 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -112.971 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1242.224224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.224224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.170644 (E_RNA) where: Base-Base interactions energy: -874.867 where: short stacking energy: -364.891 Base-Backbone interact. energy: 3.059 local terms energy: -372.363378 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1217.929852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.929852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.468158 (E_RNA) where: Base-Base interactions energy: -864.548 where: short stacking energy: -355.911 Base-Backbone interact. energy: 0.958 local terms energy: -354.878726 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -107.217 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1188.121176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.121176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.969658 (E_RNA) where: Base-Base interactions energy: -842.576 where: short stacking energy: -338.566 Base-Backbone interact. energy: -0.471 local terms energy: -346.922973 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -68.813 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -94.924 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1198.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.600543 (E_RNA) where: Base-Base interactions energy: -867.380 where: short stacking energy: -347.940 Base-Backbone interact. energy: -0.303 local terms energy: -333.917336 where: bonds (distance) C4'-P energy: -65.515 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -105.262 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1075.212817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.212817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.752913 (E_RNA) where: Base-Base interactions energy: -779.504 where: short stacking energy: -316.540 Base-Backbone interact. energy: -3.428 local terms energy: -294.820599 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1069.158917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.158917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.986550 (E_RNA) where: Base-Base interactions energy: -772.612 where: short stacking energy: -288.639 Base-Backbone interact. energy: -1.853 local terms energy: -296.521156 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1091.402762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.402762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.923754 (E_RNA) where: Base-Base interactions energy: -776.903 where: short stacking energy: -309.499 Base-Backbone interact. energy: -3.644 local terms energy: -314.462760 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1001.854071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.854071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.430492 (E_RNA) where: Base-Base interactions energy: -723.992 where: short stacking energy: -289.631 Base-Backbone interact. energy: 2.325 local terms energy: -285.763134 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 5.576 (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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1328.039205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.039205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.326884 (E_RNA) where: Base-Base interactions energy: -943.239 where: short stacking energy: -400.659 Base-Backbone interact. energy: -0.526 local terms energy: -384.562132 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -80.028 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -120.934 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1268.479964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.479964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.952557 (E_RNA) where: Base-Base interactions energy: -891.913 where: short stacking energy: -369.284 Base-Backbone interact. energy: -0.486 local terms energy: -376.553680 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -111.582 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1250.422326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.422326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.328346 (E_RNA) where: Base-Base interactions energy: -884.187 where: short stacking energy: -352.949 Base-Backbone interact. energy: -1.869 local terms energy: -365.272851 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -71.232 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -111.444 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1226.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.845937 (E_RNA) where: Base-Base interactions energy: -865.917 where: short stacking energy: -335.859 Base-Backbone interact. energy: -1.612 local terms energy: -362.316525 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -107.735 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1191.091716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.091716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.991537 (E_RNA) where: Base-Base interactions energy: -843.740 where: short stacking energy: -351.021 Base-Backbone interact. energy: -0.230 local terms energy: -348.021834 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -103.290 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1172.783917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.783917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.174280 (E_RNA) where: Base-Base interactions energy: -857.968 where: short stacking energy: -339.899 Base-Backbone interact. energy: -0.771 local terms energy: -319.435103 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -99.793 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1085.331240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.331240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.144721 (E_RNA) where: Base-Base interactions energy: -760.971 where: short stacking energy: -303.278 Base-Backbone interact. energy: 0.542 local terms energy: -327.714997 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1054.433343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.433343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.310093 (E_RNA) where: Base-Base interactions energy: -745.659 where: short stacking energy: -283.009 Base-Backbone interact. energy: 0.445 local terms energy: -314.096420 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1047.307667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.307667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.970785 (E_RNA) where: Base-Base interactions energy: -761.385 where: short stacking energy: -286.398 Base-Backbone interact. energy: -3.101 local terms energy: -291.017393 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -81.018 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1024.346152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.346152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.804201 (E_RNA) where: Base-Base interactions energy: -752.599 where: short stacking energy: -288.195 Base-Backbone interact. energy: 1.376 local terms energy: -277.581063 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -80.818 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1325.575423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.575423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.378431 (E_RNA) where: Base-Base interactions energy: -930.761 where: short stacking energy: -389.345 Base-Backbone interact. energy: -0.853 local terms energy: -394.764644 where: bonds (distance) C4'-P energy: -70.981 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -120.142 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1291.780785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.780785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.195642 (E_RNA) where: Base-Base interactions energy: -895.497 where: short stacking energy: -376.304 Base-Backbone interact. energy: -0.347 local terms energy: -396.351033 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -116.630 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1228.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.358287 (E_RNA) where: Base-Base interactions energy: -866.247 where: short stacking energy: -357.715 Base-Backbone interact. energy: -0.682 local terms energy: -362.429587 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -108.235 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: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1222.512426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.512426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.275968 (E_RNA) where: Base-Base interactions energy: -871.470 where: short stacking energy: -335.859 Base-Backbone interact. energy: -0.438 local terms energy: -353.367153 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -96.277 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1175.186006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.186006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.123859 (E_RNA) where: Base-Base interactions energy: -819.054 where: short stacking energy: -326.585 Base-Backbone interact. energy: -0.635 local terms energy: -356.435681 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -101.942 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1174.372515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.372515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.049708 (E_RNA) where: Base-Base interactions energy: -835.196 where: short stacking energy: -345.468 Base-Backbone interact. energy: -0.476 local terms energy: -342.377465 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -100.710 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1085.561231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.561231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.818230 (E_RNA) where: Base-Base interactions energy: -784.774 where: short stacking energy: -306.349 Base-Backbone interact. energy: 0.330 local terms energy: -307.374446 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -91.993 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1083.363608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.363608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.634452 (E_RNA) where: Base-Base interactions energy: -758.185 where: short stacking energy: -307.734 Base-Backbone interact. energy: 2.086 local terms energy: -332.594906 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -99.967 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1028.297356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.297356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.449093 (E_RNA) where: Base-Base interactions energy: -737.480 where: short stacking energy: -295.909 Base-Backbone interact. energy: 3.319 local terms energy: -303.288634 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1007.492780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.492780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.871304 (E_RNA) where: Base-Base interactions energy: -726.161 where: short stacking energy: -277.600 Base-Backbone interact. energy: 1.471 local terms energy: -287.181637 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1318.582413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.582413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.309481 (E_RNA) where: Base-Base interactions energy: -928.165 where: short stacking energy: -390.357 Base-Backbone interact. energy: -0.309 local terms energy: -390.835964 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -85.334 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -115.288 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1301.344880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.344880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.065300 (E_RNA) where: Base-Base interactions energy: -923.656 where: short stacking energy: -383.420 Base-Backbone interact. energy: -1.178 local terms energy: -377.232152 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -109.832 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1227.673112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.673112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.459247 (E_RNA) where: Base-Base interactions energy: -867.523 where: short stacking energy: -341.789 Base-Backbone interact. energy: 1.313 local terms energy: -363.248374 where: bonds (distance) C4'-P energy: -62.219 bonds (distance) P-C4' energy: -71.932 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1217.258675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.258675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.005447 (E_RNA) where: Base-Base interactions energy: -861.860 where: short stacking energy: -348.647 Base-Backbone interact. energy: -0.598 local terms energy: -355.547420 where: bonds (distance) C4'-P energy: -65.435 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -70.656 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1212.883602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.883602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.659705 (E_RNA) where: Base-Base interactions energy: -855.187 where: short stacking energy: -356.838 Base-Backbone interact. energy: 1.700 local terms energy: -360.172918 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -109.328 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1177.988902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.988902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.368311 (E_RNA) where: Base-Base interactions energy: -838.889 where: short stacking energy: -343.951 Base-Backbone interact. energy: -1.699 local terms energy: -340.780199 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -98.609 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1112.415090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.415090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.440513 (E_RNA) where: Base-Base interactions energy: -793.906 where: short stacking energy: -338.291 Base-Backbone interact. energy: -0.756 local terms energy: -320.382575 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -71.738 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -95.965 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1062.496854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.496854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.957659 (E_RNA) where: Base-Base interactions energy: -778.352 where: short stacking energy: -310.091 Base-Backbone interact. energy: -0.707 local terms energy: -290.898156 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1027.671604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.671604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.353171 (E_RNA) where: Base-Base interactions energy: -736.695 where: short stacking energy: -315.297 Base-Backbone interact. energy: 2.605 local terms energy: -303.263005 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -47.501 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 9.682 (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: 412 Temperature: 1.350000 Total energy: -994.252690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.252690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.134246 (E_RNA) where: Base-Base interactions energy: -719.736 where: short stacking energy: -287.267 Base-Backbone interact. energy: -2.192 local terms energy: -279.206238 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1313.472036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.472036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.163255 (E_RNA) where: Base-Base interactions energy: -915.755 where: short stacking energy: -390.619 Base-Backbone interact. energy: -1.406 local terms energy: -397.001884 where: bonds (distance) C4'-P energy: -68.723 bonds (distance) P-C4' energy: -74.992 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -57.174 tors. eta vs tors. theta energy: -115.651 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1273.660663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.660663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.307364 (E_RNA) where: Base-Base interactions energy: -886.947 where: short stacking energy: -360.020 Base-Backbone interact. energy: -1.367 local terms energy: -385.993415 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -112.059 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1230.593854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.593854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.545444 (E_RNA) where: Base-Base interactions energy: -884.915 where: short stacking energy: -348.969 Base-Backbone interact. energy: -0.670 local terms energy: -347.960877 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -66.979 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -58.292 tors. eta vs tors. theta energy: -99.587 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1224.809332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.809332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.487057 (E_RNA) where: Base-Base interactions energy: -880.071 where: short stacking energy: -364.301 Base-Backbone interact. energy: 0.103 local terms energy: -345.518459 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -104.459 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1222.817105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.817105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.064017 (E_RNA) where: Base-Base interactions energy: -875.090 where: short stacking energy: -350.518 Base-Backbone interact. energy: -1.644 local terms energy: -349.330688 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -100.118 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1177.598113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.598113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.646281 (E_RNA) where: Base-Base interactions energy: -839.374 where: short stacking energy: -347.402 Base-Backbone interact. energy: -0.288 local terms energy: -341.712642 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -102.587 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1090.421334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.421334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.522752 (E_RNA) where: Base-Base interactions energy: -802.992 where: short stacking energy: -313.833 Base-Backbone interact. energy: -0.162 local terms energy: -292.368406 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -88.884 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1048.594334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.594334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.137240 (E_RNA) where: Base-Base interactions energy: -749.562 where: short stacking energy: -285.302 Base-Backbone interact. energy: -0.593 local terms energy: -301.981699 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -78.503 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1046.485735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.134307 (E_RNA) where: Base-Base interactions energy: -748.509 where: short stacking energy: -300.093 Base-Backbone interact. energy: 4.247 local terms energy: -303.872200 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -49.211 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -978.341916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.341916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.286035 (E_RNA) where: Base-Base interactions energy: -740.378 where: short stacking energy: -284.244 Base-Backbone interact. energy: 3.326 local terms energy: -250.233997 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1311.248299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.248299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.360750 (E_RNA) where: Base-Base interactions energy: -934.767 where: short stacking energy: -401.599 Base-Backbone interact. energy: -0.415 local terms energy: -377.179019 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -116.851 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1273.543806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.375491 (E_RNA) where: Base-Base interactions energy: -888.335 where: short stacking energy: -385.935 Base-Backbone interact. energy: 1.372 local terms energy: -387.413118 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -61.539 tors. eta vs tors. theta energy: -118.158 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1247.684815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.684815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.410847 (E_RNA) where: Base-Base interactions energy: -883.629 where: short stacking energy: -373.653 Base-Backbone interact. energy: -0.411 local terms energy: -364.370334 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -54.908 tors. eta vs tors. theta energy: -111.856 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1205.377678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.377678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.227889 (E_RNA) where: Base-Base interactions energy: -854.110 where: short stacking energy: -341.059 Base-Backbone interact. energy: -0.753 local terms energy: -355.364490 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -104.522 Dist. restrs. and SS energy: 4.850 (S_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: 414 Temperature: 1.100000 Total energy: -1192.392116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.392116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.924300 (E_RNA) where: Base-Base interactions energy: -842.934 where: short stacking energy: -338.918 Base-Backbone interact. energy: -0.409 local terms energy: -351.582144 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -106.963 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1147.984999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.984999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.193367 (E_RNA) where: Base-Base interactions energy: -832.507 where: short stacking energy: -335.115 Base-Backbone interact. energy: -0.300 local terms energy: -319.386074 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -92.280 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1090.993046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.993046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.579733 (E_RNA) where: Base-Base interactions energy: -776.028 where: short stacking energy: -308.124 Base-Backbone interact. energy: -1.040 local terms energy: -316.511508 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1066.192245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.192245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.457239 (E_RNA) where: Base-Base interactions energy: -773.464 where: short stacking energy: -308.596 Base-Backbone interact. energy: 4.105 local terms energy: -310.799586 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -87.647 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1024.094689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.094689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.737446 (E_RNA) where: Base-Base interactions energy: -752.515 where: short stacking energy: -298.150 Base-Backbone interact. energy: -1.106 local terms energy: -280.115909 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1022.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.625072 (E_RNA) where: Base-Base interactions energy: -735.646 where: short stacking energy: -278.901 Base-Backbone interact. energy: -0.089 local terms energy: -291.890016 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1306.337990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.337990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.725329 (E_RNA) where: Base-Base interactions energy: -919.125 where: short stacking energy: -389.799 Base-Backbone interact. energy: -0.239 local terms energy: -387.361794 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -115.714 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1258.718906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.718906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.422913 (E_RNA) where: Base-Base interactions energy: -888.513 where: short stacking energy: -377.922 Base-Backbone interact. energy: -0.714 local terms energy: -370.195788 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -114.862 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1229.250472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.250472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.322508 (E_RNA) where: Base-Base interactions energy: -863.497 where: short stacking energy: -354.077 Base-Backbone interact. energy: -2.314 local terms energy: -364.510879 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -68.292 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -65.706 tors. eta vs tors. theta energy: -98.045 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1232.322986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.322986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.849471 (E_RNA) where: Base-Base interactions energy: -874.869 where: short stacking energy: -367.826 Base-Backbone interact. energy: -0.909 local terms energy: -362.703352 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1199.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.783519 (E_RNA) where: Base-Base interactions energy: -858.420 where: short stacking energy: -353.750 Base-Backbone interact. energy: 0.213 local terms energy: -343.576450 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -107.617 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1183.609583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.609583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.209228 (E_RNA) where: Base-Base interactions energy: -839.389 where: short stacking energy: -347.338 Base-Backbone interact. energy: -0.311 local terms energy: -347.509260 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -103.819 Dist. restrs. and SS energy: 3.600 (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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1061.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.961276 (E_RNA) where: Base-Base interactions energy: -764.201 where: short stacking energy: -290.491 Base-Backbone interact. energy: -1.636 local terms energy: -301.123966 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1094.507550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.507550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.029453 (E_RNA) where: Base-Base interactions energy: -793.748 where: short stacking energy: -319.496 Base-Backbone interact. energy: 3.086 local terms energy: -305.970531 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -89.542 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1014.073937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.073937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.028341 (E_RNA) where: Base-Base interactions energy: -739.194 where: short stacking energy: -292.319 Base-Backbone interact. energy: 0.347 local terms energy: -282.181485 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -86.951 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -969.613910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.613910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.079613 (E_RNA) where: Base-Base interactions energy: -708.222 where: short stacking energy: -263.664 Base-Backbone interact. energy: -0.433 local terms energy: -272.424612 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1305.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.664111 (E_RNA) where: Base-Base interactions energy: -906.855 where: short stacking energy: -384.338 Base-Backbone interact. energy: -1.270 local terms energy: -397.538886 where: bonds (distance) C4'-P energy: -71.819 bonds (distance) P-C4' energy: -65.472 flat angles C4'-P-C4' energy: -83.143 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -113.799 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1262.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.969572 (E_RNA) where: Base-Base interactions energy: -899.243 where: short stacking energy: -376.102 Base-Backbone interact. energy: -0.185 local terms energy: -363.541636 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -110.408 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1239.458705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.458705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.157575 (E_RNA) where: Base-Base interactions energy: -864.250 where: short stacking energy: -363.018 Base-Backbone interact. energy: 0.169 local terms energy: -376.076514 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -57.046 tors. eta vs tors. theta energy: -110.202 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1212.596374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.596374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.548450 (E_RNA) where: Base-Base interactions energy: -859.471 where: short stacking energy: -362.222 Base-Backbone interact. energy: -0.940 local terms energy: -353.137102 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -109.869 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1189.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.591284 (E_RNA) where: Base-Base interactions energy: -845.859 where: short stacking energy: -343.000 Base-Backbone interact. energy: -1.071 local terms energy: -343.661608 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -103.695 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1163.102987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.102987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.496423 (E_RNA) where: Base-Base interactions energy: -830.428 where: short stacking energy: -335.084 Base-Backbone interact. energy: -0.299 local terms energy: -335.769266 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -98.100 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1094.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.359889 (E_RNA) where: Base-Base interactions energy: -780.288 where: short stacking energy: -303.465 Base-Backbone interact. energy: 5.270 local terms energy: -323.729865 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -95.138 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1067.190898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.190898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.805890 (E_RNA) where: Base-Base interactions energy: -779.766 where: short stacking energy: -312.106 Base-Backbone interact. energy: -0.994 local terms energy: -295.045833 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -78.037 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -992.809093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.809093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.013216 (E_RNA) where: Base-Base interactions energy: -722.107 where: short stacking energy: -283.599 Base-Backbone interact. energy: -0.054 local terms energy: -274.852145 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -75.162 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1006.603761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.603761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.707767 (E_RNA) where: Base-Base interactions energy: -720.893 where: short stacking energy: -274.335 Base-Backbone interact. energy: 1.261 local terms energy: -293.076263 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1288.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.975462 (E_RNA) where: Base-Base interactions energy: -905.712 where: short stacking energy: -389.576 Base-Backbone interact. energy: -0.857 local terms energy: -382.406352 where: bonds (distance) C4'-P energy: -70.342 bonds (distance) P-C4' energy: -64.617 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -119.988 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1266.829841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.829841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.611712 (E_RNA) where: Base-Base interactions energy: -891.904 where: short stacking energy: -374.611 Base-Backbone interact. energy: -0.335 local terms energy: -375.372859 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -73.764 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -112.191 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1241.590400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.590400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.065369 (E_RNA) where: Base-Base interactions energy: -879.454 where: short stacking energy: -360.453 Base-Backbone interact. energy: -0.111 local terms energy: -362.500771 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -106.160 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1220.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.797568 (E_RNA) where: Base-Base interactions energy: -866.071 where: short stacking energy: -356.715 Base-Backbone interact. energy: -0.479 local terms energy: -355.247886 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -107.662 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1176.680341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.680341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.711398 (E_RNA) where: Base-Base interactions energy: -843.605 where: short stacking energy: -341.717 Base-Backbone interact. energy: -0.411 local terms energy: -333.695527 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -74.848 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -102.307 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1164.119351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.119351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.909727 (E_RNA) where: Base-Base interactions energy: -822.452 where: short stacking energy: -341.166 Base-Backbone interact. energy: -2.604 local terms energy: -339.853907 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -97.726 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1084.362476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.362476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.666016 (E_RNA) where: Base-Base interactions energy: -778.548 where: short stacking energy: -310.411 Base-Backbone interact. energy: -0.642 local terms energy: -307.743185 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -90.795 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1065.024052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.024052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.274330 (E_RNA) where: Base-Base interactions energy: -773.086 where: short stacking energy: -292.399 Base-Backbone interact. energy: 1.270 local terms energy: -295.457963 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1045.161358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.161358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.747489 (E_RNA) where: Base-Base interactions energy: -751.923 where: short stacking energy: -302.527 Base-Backbone interact. energy: 0.335 local terms energy: -299.159655 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1014.488196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.488196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.943481 (E_RNA) where: Base-Base interactions energy: -732.518 where: short stacking energy: -286.934 Base-Backbone interact. energy: 3.711 local terms energy: -290.135933 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -77.989 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1289.862391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.862391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.254289 (E_RNA) where: Base-Base interactions energy: -911.374 where: short stacking energy: -369.417 Base-Backbone interact. energy: -1.593 local terms energy: -378.287779 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -76.127 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -108.968 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1284.978690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.978690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.738145 (E_RNA) where: Base-Base interactions energy: -915.189 where: short stacking energy: -388.432 Base-Backbone interact. energy: -0.836 local terms energy: -369.712931 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -70.261 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -119.258 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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1245.715792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.715792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.158643 (E_RNA) where: Base-Base interactions energy: -873.437 where: short stacking energy: -367.445 Base-Backbone interact. energy: -0.170 local terms energy: -372.551667 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -77.506 flat angles P-C4'-P energy: -51.932 tors. eta vs tors. theta energy: -110.608 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1221.584734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.584734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.365361 (E_RNA) where: Base-Base interactions energy: -862.740 where: short stacking energy: -371.399 Base-Backbone interact. energy: -0.841 local terms energy: -358.784312 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -114.194 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1183.574189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.574189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.189537 (E_RNA) where: Base-Base interactions energy: -857.359 where: short stacking energy: -362.944 Base-Backbone interact. energy: -1.546 local terms energy: -326.284024 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -107.868 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1160.941920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.941920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.656800 (E_RNA) where: Base-Base interactions energy: -821.827 where: short stacking energy: -335.290 Base-Backbone interact. energy: -1.332 local terms energy: -338.498223 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -99.745 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1104.987760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.987760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.512283 (E_RNA) where: Base-Base interactions energy: -775.449 where: short stacking energy: -315.299 Base-Backbone interact. energy: 8.270 local terms energy: -343.333484 where: bonds (distance) C4'-P energy: -73.366 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -92.228 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1058.612909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.612909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.748046 (E_RNA) where: Base-Base interactions energy: -750.831 where: short stacking energy: -295.431 Base-Backbone interact. energy: -0.605 local terms energy: -311.311696 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -88.958 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1079.791534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.791534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.449809 (E_RNA) where: Base-Base interactions energy: -769.896 where: short stacking energy: -301.942 Base-Backbone interact. energy: -1.407 local terms energy: -310.147177 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -999.780466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.780466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.544431 (E_RNA) where: Base-Base interactions energy: -721.033 where: short stacking energy: -274.043 Base-Backbone interact. energy: -0.359 local terms energy: -283.152583 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -80.477 Dist. restrs. and SS energy: 4.764 (S_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: 419 Temperature: 0.900000 Total energy: -1279.689909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.689909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.138476 (E_RNA) where: Base-Base interactions energy: -902.673 where: short stacking energy: -373.728 Base-Backbone interact. energy: -0.324 local terms energy: -377.141665 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -60.366 tors. eta vs tors. theta energy: -105.744 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1270.393236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.393236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.026078 (E_RNA) where: Base-Base interactions energy: -897.848 where: short stacking energy: -381.494 Base-Backbone interact. energy: -0.530 local terms energy: -372.941501 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -75.402 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -107.823 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1243.641871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.641871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.287375 (E_RNA) where: Base-Base interactions energy: -888.033 where: short stacking energy: -389.386 Base-Backbone interact. energy: -0.464 local terms energy: -355.790453 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -115.505 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1231.357304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.357304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.385767 (E_RNA) where: Base-Base interactions energy: -892.551 where: short stacking energy: -372.556 Base-Backbone interact. energy: 0.915 local terms energy: -340.749232 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -54.595 tors. eta vs tors. theta energy: -112.314 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: 419 Temperature: 1.100000 Total energy: -1190.691509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.691509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.024500 (E_RNA) where: Base-Base interactions energy: -840.780 where: short stacking energy: -342.861 Base-Backbone interact. energy: -2.068 local terms energy: -349.176182 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -68.175 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -52.795 tors. eta vs tors. theta energy: -102.171 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1148.936034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.936034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.486279 (E_RNA) where: Base-Base interactions energy: -817.994 where: short stacking energy: -337.892 Base-Backbone interact. energy: -2.077 local terms energy: -330.414695 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -96.113 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1102.655485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.655485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.493829 (E_RNA) where: Base-Base interactions energy: -789.738 where: short stacking energy: -316.054 Base-Backbone interact. energy: -0.837 local terms energy: -316.919144 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -91.835 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1071.176400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.176400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.647684 (E_RNA) where: Base-Base interactions energy: -779.602 where: short stacking energy: -316.128 Base-Backbone interact. energy: 0.517 local terms energy: -300.562153 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -86.554 Dist. restrs. and SS energy: 8.471 (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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1025.194134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.194134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.503358 (E_RNA) where: Base-Base interactions energy: -738.206 where: short stacking energy: -289.340 Base-Backbone interact. energy: -0.725 local terms energy: -290.572058 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1007.504809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.504809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.801354 (E_RNA) where: Base-Base interactions energy: -727.520 where: short stacking energy: -283.102 Base-Backbone interact. energy: -1.496 local terms energy: -286.949940 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1278.508779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.508779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.738584 (E_RNA) where: Base-Base interactions energy: -892.490 where: short stacking energy: -365.466 Base-Backbone interact. energy: -1.589 local terms energy: -385.659820 where: bonds (distance) C4'-P energy: -72.757 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -60.198 tors. eta vs tors. theta energy: -108.525 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1273.100330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.100330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.409378 (E_RNA) where: Base-Base interactions energy: -909.218 where: short stacking energy: -378.331 Base-Backbone interact. energy: -0.784 local terms energy: -363.407440 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -107.055 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1237.865239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.865239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.738811 (E_RNA) where: Base-Base interactions energy: -863.699 where: short stacking energy: -375.694 Base-Backbone interact. energy: -0.166 local terms energy: -375.874202 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -71.530 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1240.985271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.985271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.833821 (E_RNA) where: Base-Base interactions energy: -893.642 where: short stacking energy: -382.359 Base-Backbone interact. energy: -0.469 local terms energy: -347.722886 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -66.941 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -119.354 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1182.547435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.547435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.967313 (E_RNA) where: Base-Base interactions energy: -839.642 where: short stacking energy: -338.251 Base-Backbone interact. energy: -2.245 local terms energy: -341.080376 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -71.881 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -103.211 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1181.468103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.468103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.912674 (E_RNA) where: Base-Base interactions energy: -834.436 where: short stacking energy: -343.685 Base-Backbone interact. energy: 0.177 local terms energy: -347.653280 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -103.371 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1093.899612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.899612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.390122 (E_RNA) where: Base-Base interactions energy: -798.895 where: short stacking energy: -323.212 Base-Backbone interact. energy: -1.611 local terms energy: -297.884161 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -85.912 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1087.648977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.648977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.482581 (E_RNA) where: Base-Base interactions energy: -796.837 where: short stacking energy: -302.727 Base-Backbone interact. energy: -0.784 local terms energy: -294.861549 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -94.931 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1039.010835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.010835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.805407 (E_RNA) where: Base-Base interactions energy: -746.731 where: short stacking energy: -286.735 Base-Backbone interact. energy: 0.820 local terms energy: -296.895084 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -81.686 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -980.069682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.069682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.042534 (E_RNA) where: Base-Base interactions energy: -718.645 where: short stacking energy: -288.198 Base-Backbone interact. energy: 0.630 local terms energy: -270.604579 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1273.234924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.234924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.075130 (E_RNA) where: Base-Base interactions energy: -874.542 where: short stacking energy: -368.357 Base-Backbone interact. energy: -0.267 local terms energy: -399.266191 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -75.693 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -60.705 tors. eta vs tors. theta energy: -111.139 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1256.116477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.116477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.349475 (E_RNA) where: Base-Base interactions energy: -874.795 where: short stacking energy: -362.633 Base-Backbone interact. energy: -0.258 local terms energy: -382.296236 where: bonds (distance) C4'-P energy: -69.176 bonds (distance) P-C4' energy: -68.571 flat angles C4'-P-C4' energy: -77.119 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -111.086 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1227.466809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.466809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.286215 (E_RNA) where: Base-Base interactions energy: -871.468 where: short stacking energy: -364.357 Base-Backbone interact. energy: -1.167 local terms energy: -355.651207 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -53.604 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1225.978911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.978911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.921625 (E_RNA) where: Base-Base interactions energy: -868.337 where: short stacking energy: -365.541 Base-Backbone interact. energy: -2.018 local terms energy: -356.566198 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -108.863 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1172.793066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.793066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.745897 (E_RNA) where: Base-Base interactions energy: -813.489 where: short stacking energy: -334.544 Base-Backbone interact. energy: -1.896 local terms energy: -358.361271 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -108.374 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1192.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.301147 (E_RNA) where: Base-Base interactions energy: -855.516 where: short stacking energy: -345.663 Base-Backbone interact. energy: -1.415 local terms energy: -339.369410 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -99.810 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1105.142926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.142926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.389398 (E_RNA) where: Base-Base interactions energy: -792.381 where: short stacking energy: -325.392 Base-Backbone interact. energy: -0.952 local terms energy: -317.056134 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -90.827 Dist. restrs. and SS energy: 5.246 (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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1065.110085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.110085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.636585 (E_RNA) where: Base-Base interactions energy: -785.763 where: short stacking energy: -309.687 Base-Backbone interact. energy: 0.851 local terms energy: -286.724386 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1035.544504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.544504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.349606 (E_RNA) where: Base-Base interactions energy: -742.769 where: short stacking energy: -291.432 Base-Backbone interact. energy: -2.453 local terms energy: -297.127390 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1019.278070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.278070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.259829 (E_RNA) where: Base-Base interactions energy: -740.293 where: short stacking energy: -301.200 Base-Backbone interact. energy: 4.546 local terms energy: -289.512400 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -70.888 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1285.502793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.502793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.394583 (E_RNA) where: Base-Base interactions energy: -903.442 where: short stacking energy: -381.133 Base-Backbone interact. energy: -0.474 local terms energy: -382.478651 where: bonds (distance) C4'-P energy: -64.961 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -114.929 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1264.915511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.915511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.504708 (E_RNA) where: Base-Base interactions energy: -898.506 where: short stacking energy: -377.381 Base-Backbone interact. energy: -1.413 local terms energy: -365.586141 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -110.790 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1246.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.588358 (E_RNA) where: Base-Base interactions energy: -867.052 where: short stacking energy: -365.996 Base-Backbone interact. energy: -0.502 local terms energy: -380.034644 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -60.660 tors. eta vs tors. theta energy: -111.974 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1235.786664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.786664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.427093 (E_RNA) where: Base-Base interactions energy: -873.558 where: short stacking energy: -375.222 Base-Backbone interact. energy: 0.278 local terms energy: -363.147165 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -71.185 flat angles P-C4'-P energy: -61.822 tors. eta vs tors. theta energy: -110.568 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1208.832416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.832416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.909064 (E_RNA) where: Base-Base interactions energy: -855.005 where: short stacking energy: -366.504 Base-Backbone interact. energy: -0.768 local terms energy: -355.135721 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -75.708 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -112.223 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1179.591885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.591885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.587655 (E_RNA) where: Base-Base interactions energy: -841.365 where: short stacking energy: -342.833 Base-Backbone interact. energy: 0.226 local terms energy: -339.448915 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -65.274 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -93.347 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1102.656120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.656120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.624258 (E_RNA) where: Base-Base interactions energy: -790.153 where: short stacking energy: -320.764 Base-Backbone interact. energy: 1.240 local terms energy: -318.711224 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -91.300 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1056.851784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.851784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.979342 (E_RNA) where: Base-Base interactions energy: -754.590 where: short stacking energy: -298.737 Base-Backbone interact. energy: -0.189 local terms energy: -308.200763 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 6.128 (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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1075.582058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.582058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.743044 (E_RNA) where: Base-Base interactions energy: -772.329 where: short stacking energy: -302.396 Base-Backbone interact. energy: 2.241 local terms energy: -308.654729 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -94.748 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1027.006293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.006293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.697225 (E_RNA) where: Base-Base interactions energy: -752.772 where: short stacking energy: -276.104 Base-Backbone interact. energy: -0.415 local terms energy: -278.509917 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1276.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.924018 (E_RNA) where: Base-Base interactions energy: -898.350 where: short stacking energy: -367.077 Base-Backbone interact. energy: 0.855 local terms energy: -379.429422 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -108.680 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1286.200303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.200303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.441384 (E_RNA) where: Base-Base interactions energy: -911.027 where: short stacking energy: -369.892 Base-Backbone interact. energy: -1.307 local terms energy: -374.107942 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -112.104 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1234.661459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.661459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.486423 (E_RNA) where: Base-Base interactions energy: -874.683 where: short stacking energy: -365.669 Base-Backbone interact. energy: 1.000 local terms energy: -361.803679 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -76.003 flat angles P-C4'-P energy: -54.193 tors. eta vs tors. theta energy: -108.008 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1233.906561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.906561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.649395 (E_RNA) where: Base-Base interactions energy: -882.275 where: short stacking energy: -371.365 Base-Backbone interact. energy: -1.296 local terms energy: -353.077905 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -110.146 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1199.607365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.607365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.998507 (E_RNA) where: Base-Base interactions energy: -842.315 where: short stacking energy: -354.253 Base-Backbone interact. energy: -0.254 local terms energy: -358.428995 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -114.973 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1168.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.423205 (E_RNA) where: Base-Base interactions energy: -829.818 where: short stacking energy: -340.902 Base-Backbone interact. energy: 3.602 local terms energy: -344.206844 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -77.523 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -99.799 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1103.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.391908 (E_RNA) where: Base-Base interactions energy: -804.469 where: short stacking energy: -332.302 Base-Backbone interact. energy: -2.145 local terms energy: -299.778102 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1069.439941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.752523 (E_RNA) where: Base-Base interactions energy: -777.286 where: short stacking energy: -299.336 Base-Backbone interact. energy: 2.756 local terms energy: -299.221932 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -81.041 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1050.475996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.475996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.278825 (E_RNA) where: Base-Base interactions energy: -761.232 where: short stacking energy: -294.872 Base-Backbone interact. energy: -1.360 local terms energy: -295.686305 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: 7.803 (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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -997.555155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.555155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.519173 (E_RNA) where: Base-Base interactions energy: -723.353 where: short stacking energy: -291.929 Base-Backbone interact. energy: -0.196 local terms energy: -276.969710 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1297.352563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.352563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.809914 (E_RNA) where: Base-Base interactions energy: -910.082 where: short stacking energy: -381.019 Base-Backbone interact. energy: -1.347 local terms energy: -386.381614 where: bonds (distance) C4'-P energy: -67.015 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -73.430 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -112.841 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: 424 Temperature: 0.950000 Total energy: -1271.618447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.618447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.628169 (E_RNA) where: Base-Base interactions energy: -880.759 where: short stacking energy: -363.701 Base-Backbone interact. energy: -0.771 local terms energy: -391.098087 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -58.320 tors. eta vs tors. theta energy: -108.801 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: 424 Temperature: 1.000000 Total energy: -1235.066505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.066505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.074327 (E_RNA) where: Base-Base interactions energy: -868.188 where: short stacking energy: -355.898 Base-Backbone interact. energy: -0.941 local terms energy: -367.945240 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -112.888 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1224.739524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.739524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.207405 (E_RNA) where: Base-Base interactions energy: -868.356 where: short stacking energy: -363.082 Base-Backbone interact. energy: -0.207 local terms energy: -356.644255 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -74.601 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -107.656 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1212.799589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.799589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.661808 (E_RNA) where: Base-Base interactions energy: -880.357 where: short stacking energy: -372.410 Base-Backbone interact. energy: -0.757 local terms energy: -333.547710 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -108.337 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1172.721564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.721564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.896558 (E_RNA) where: Base-Base interactions energy: -848.418 where: short stacking energy: -346.761 Base-Backbone interact. energy: -3.253 local terms energy: -322.225494 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -99.818 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1091.587116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.587116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.445394 (E_RNA) where: Base-Base interactions energy: -791.226 where: short stacking energy: -308.755 Base-Backbone interact. energy: 0.582 local terms energy: -304.801822 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -66.612 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1087.552007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.552007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.403817 (E_RNA) where: Base-Base interactions energy: -782.063 where: short stacking energy: -322.793 Base-Backbone interact. energy: -1.408 local terms energy: -309.933091 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -91.650 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1047.884403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.884403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.663098 (E_RNA) where: Base-Base interactions energy: -768.155 where: short stacking energy: -300.224 Base-Backbone interact. energy: 0.022 local terms energy: -286.529399 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -88.211 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -992.797771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.797771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.921315 (E_RNA) where: Base-Base interactions energy: -717.554 where: short stacking energy: -279.304 Base-Backbone interact. energy: -1.173 local terms energy: -277.193983 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1299.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.596196 (E_RNA) where: Base-Base interactions energy: -923.520 where: short stacking energy: -382.697 Base-Backbone interact. energy: -0.149 local terms energy: -376.926818 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -82.724 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -113.133 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1254.604123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.604123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.065861 (E_RNA) where: Base-Base interactions energy: -891.029 where: short stacking energy: -374.541 Base-Backbone interact. energy: -0.367 local terms energy: -366.669483 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -76.463 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -106.374 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1249.260159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.260159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.915717 (E_RNA) where: Base-Base interactions energy: -876.495 where: short stacking energy: -361.671 Base-Backbone interact. energy: -1.024 local terms energy: -376.396622 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -72.604 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -113.861 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1205.956660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.956660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.124687 (E_RNA) where: Base-Base interactions energy: -859.290 where: short stacking energy: -352.985 Base-Backbone interact. energy: -0.684 local terms energy: -348.150758 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1195.941528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.941528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.841154 (E_RNA) where: Base-Base interactions energy: -840.726 where: short stacking energy: -346.487 Base-Backbone interact. energy: 0.872 local terms energy: -359.987126 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -98.205 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1175.412282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.412282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.394435 (E_RNA) where: Base-Base interactions energy: -854.584 where: short stacking energy: -345.157 Base-Backbone interact. energy: -0.958 local terms energy: -320.852074 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -105.045 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1100.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.970278 (E_RNA) where: Base-Base interactions energy: -790.614 where: short stacking energy: -309.139 Base-Backbone interact. energy: -1.111 local terms energy: -314.244806 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -86.441 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1041.942271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.942271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.091512 (E_RNA) where: Base-Base interactions energy: -758.768 where: short stacking energy: -291.038 Base-Backbone interact. energy: -0.552 local terms energy: -289.771517 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -79.536 Dist. restrs. and SS energy: 7.149 (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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1039.531473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.531473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.342473 (E_RNA) where: Base-Base interactions energy: -766.420 where: short stacking energy: -308.400 Base-Backbone interact. energy: -0.750 local terms energy: -278.171913 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 5.811 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -979.567151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.567151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.677072 (E_RNA) where: Base-Base interactions energy: -722.036 where: short stacking energy: -280.923 Base-Backbone interact. energy: 2.984 local terms energy: -263.625030 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -80.530 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1313.801374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.801374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.647925 (E_RNA) where: Base-Base interactions energy: -932.217 where: short stacking energy: -391.713 Base-Backbone interact. energy: -0.474 local terms energy: -381.956767 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -117.171 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1261.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.598232 (E_RNA) where: Base-Base interactions energy: -885.911 where: short stacking energy: -383.538 Base-Backbone interact. energy: -0.247 local terms energy: -377.440667 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -78.048 flat angles P-C4'-P energy: -63.935 tors. eta vs tors. theta energy: -108.894 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1260.169060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.169060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.364761 (E_RNA) where: Base-Base interactions energy: -878.499 where: short stacking energy: -371.446 Base-Backbone interact. energy: -2.225 local terms energy: -380.640704 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -67.487 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -61.281 tors. eta vs tors. theta energy: -109.642 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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1224.000105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.000105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.368025 (E_RNA) where: Base-Base interactions energy: -862.748 where: short stacking energy: -349.293 Base-Backbone interact. energy: -0.414 local terms energy: -363.205888 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -106.365 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1177.536196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.536196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.148162 (E_RNA) where: Base-Base interactions energy: -846.389 where: short stacking energy: -339.086 Base-Backbone interact. energy: -1.407 local terms energy: -330.352032 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -95.555 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1143.760511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.760511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.104518 (E_RNA) where: Base-Base interactions energy: -832.521 where: short stacking energy: -331.924 Base-Backbone interact. energy: -0.331 local terms energy: -315.252610 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -93.425 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1085.807609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.807609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.893951 (E_RNA) where: Base-Base interactions energy: -776.549 where: short stacking energy: -309.406 Base-Backbone interact. energy: 1.151 local terms energy: -315.495758 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -81.089 Dist. restrs. and SS energy: 5.086 (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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1061.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.893546 (E_RNA) where: Base-Base interactions energy: -752.236 where: short stacking energy: -289.543 Base-Backbone interact. energy: -1.609 local terms energy: -312.048325 where: bonds (distance) C4'-P energy: -64.001 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -89.524 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1045.502303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.502303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.884590 (E_RNA) where: Base-Base interactions energy: -766.314 where: short stacking energy: -313.624 Base-Backbone interact. energy: -0.611 local terms energy: -280.959808 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -86.168 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -939.994764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.994764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.633442 (E_RNA) where: Base-Base interactions energy: -673.107 where: short stacking energy: -248.100 Base-Backbone interact. energy: -0.373 local terms energy: -278.411334 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1299.670205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.670205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.305881 (E_RNA) where: Base-Base interactions energy: -911.130 where: short stacking energy: -380.858 Base-Backbone interact. energy: -0.487 local terms energy: -388.688018 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -105.264 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1286.773807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.773807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.230840 (E_RNA) where: Base-Base interactions energy: -906.056 where: short stacking energy: -394.011 Base-Backbone interact. energy: -1.238 local terms energy: -379.936345 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -78.416 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -111.131 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1251.459358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.459358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.275947 (E_RNA) where: Base-Base interactions energy: -897.229 where: short stacking energy: -361.085 Base-Backbone interact. energy: -1.536 local terms energy: -355.510610 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -107.628 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1228.334821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.334821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.468194 (E_RNA) where: Base-Base interactions energy: -869.853 where: short stacking energy: -366.619 Base-Backbone interact. energy: -1.825 local terms energy: -360.790750 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -50.623 tors. eta vs tors. theta energy: -114.437 Dist. restrs. and SS energy: 4.133 (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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1184.814625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.814625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.468970 (E_RNA) where: Base-Base interactions energy: -848.655 where: short stacking energy: -348.628 Base-Backbone interact. energy: -0.967 local terms energy: -336.846541 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -99.595 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1165.055426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.055426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.971608 (E_RNA) where: Base-Base interactions energy: -822.815 where: short stacking energy: -345.591 Base-Backbone interact. energy: 3.435 local terms energy: -346.592211 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -69.367 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -103.362 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1101.979295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.979295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.388445 (E_RNA) where: Base-Base interactions energy: -796.499 where: short stacking energy: -325.114 Base-Backbone interact. energy: 6.664 local terms energy: -319.225230 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1088.229959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.229959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.202071 (E_RNA) where: Base-Base interactions energy: -797.243 where: short stacking energy: -306.338 Base-Backbone interact. energy: -1.460 local terms energy: -292.499621 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1035.769293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.769293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.913720 (E_RNA) where: Base-Base interactions energy: -763.077 where: short stacking energy: -283.667 Base-Backbone interact. energy: -1.951 local terms energy: -273.885609 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -961.904560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.904560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.401331 (E_RNA) where: Base-Base interactions energy: -687.966 where: short stacking energy: -265.094 Base-Backbone interact. energy: 1.191 local terms energy: -278.707354 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1302.399778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.399778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.918821 (E_RNA) where: Base-Base interactions energy: -926.026 where: short stacking energy: -376.736 Base-Backbone interact. energy: -1.570 local terms energy: -375.322575 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -81.499 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -109.318 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1278.176998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.176998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.847406 (E_RNA) where: Base-Base interactions energy: -907.803 where: short stacking energy: -385.476 Base-Backbone interact. energy: 0.801 local terms energy: -371.844658 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -110.353 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1243.251684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.251684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.699989 (E_RNA) where: Base-Base interactions energy: -876.848 where: short stacking energy: -355.292 Base-Backbone interact. energy: -1.699 local terms energy: -367.152938 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -108.990 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1236.396062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.396062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.112162 (E_RNA) where: Base-Base interactions energy: -874.662 where: short stacking energy: -370.310 Base-Backbone interact. energy: -0.603 local terms energy: -361.847945 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -109.022 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1197.082636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.082636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.308524 (E_RNA) where: Base-Base interactions energy: -850.989 where: short stacking energy: -356.421 Base-Backbone interact. energy: -0.788 local terms energy: -346.531580 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -56.887 tors. eta vs tors. theta energy: -97.361 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1172.158210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.158210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.425517 (E_RNA) where: Base-Base interactions energy: -836.378 where: short stacking energy: -345.866 Base-Backbone interact. energy: -0.148 local terms energy: -336.899929 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -102.523 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: 428 Temperature: 1.200000 Total energy: -1105.279293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.279293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.421403 (E_RNA) where: Base-Base interactions energy: -787.936 where: short stacking energy: -312.263 Base-Backbone interact. energy: -0.851 local terms energy: -320.634491 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -88.487 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1077.080747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.080747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.049603 (E_RNA) where: Base-Base interactions energy: -769.713 where: short stacking energy: -309.563 Base-Backbone interact. energy: -0.878 local terms energy: -309.458230 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -94.130 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1048.890041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.236832 (E_RNA) where: Base-Base interactions energy: -751.788 where: short stacking energy: -298.697 Base-Backbone interact. energy: -0.154 local terms energy: -299.294518 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -989.900100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.900100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.295218 (E_RNA) where: Base-Base interactions energy: -705.762 where: short stacking energy: -269.149 Base-Backbone interact. energy: 7.200 local terms energy: -295.242486 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1288.246724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.890904 (E_RNA) where: Base-Base interactions energy: -924.906 where: short stacking energy: -379.244 Base-Backbone interact. energy: -0.319 local terms energy: -363.665813 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -103.589 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1280.340081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.340081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.871461 (E_RNA) where: Base-Base interactions energy: -894.589 where: short stacking energy: -369.159 Base-Backbone interact. energy: -1.208 local terms energy: -388.074047 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -81.745 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -114.848 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: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1240.949159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.949159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.907641 (E_RNA) where: Base-Base interactions energy: -867.083 where: short stacking energy: -363.587 Base-Backbone interact. energy: -0.960 local terms energy: -373.864289 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -110.762 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1237.286181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.286181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.900484 (E_RNA) where: Base-Base interactions energy: -877.380 where: short stacking energy: -367.007 Base-Backbone interact. energy: 2.346 local terms energy: -365.866831 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -112.876 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1202.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.084229 (E_RNA) where: Base-Base interactions energy: -850.660 where: short stacking energy: -342.699 Base-Backbone interact. energy: -0.788 local terms energy: -352.636682 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -105.170 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1166.949272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.949272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.182835 (E_RNA) where: Base-Base interactions energy: -828.085 where: short stacking energy: -336.698 Base-Backbone interact. energy: -0.223 local terms energy: -339.874706 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -68.556 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -101.327 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1075.591050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.591050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.917628 (E_RNA) where: Base-Base interactions energy: -772.795 where: short stacking energy: -317.911 Base-Backbone interact. energy: -1.399 local terms energy: -306.723439 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -87.327 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1060.773476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.773476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.993007 (E_RNA) where: Base-Base interactions energy: -772.973 where: short stacking energy: -296.376 Base-Backbone interact. energy: -2.577 local terms energy: -288.442516 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -81.062 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1040.276359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.276359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.643799 (E_RNA) where: Base-Base interactions energy: -766.783 where: short stacking energy: -318.951 Base-Backbone interact. energy: 1.112 local terms energy: -278.972178 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -84.747 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -986.054535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.054535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.451484 (E_RNA) where: Base-Base interactions energy: -699.249 where: short stacking energy: -273.422 Base-Backbone interact. energy: 1.528 local terms energy: -291.731257 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1284.396774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.396774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.838441 (E_RNA) where: Base-Base interactions energy: -908.058 where: short stacking energy: -379.853 Base-Backbone interact. energy: -1.131 local terms energy: -377.649503 where: bonds (distance) C4'-P energy: -68.966 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -81.146 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -111.938 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1278.895439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.796897 (E_RNA) where: Base-Base interactions energy: -906.159 where: short stacking energy: -383.293 Base-Backbone interact. energy: -0.396 local terms energy: -373.242682 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -106.766 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1231.732940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.732940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.522849 (E_RNA) where: Base-Base interactions energy: -858.609 where: short stacking energy: -359.462 Base-Backbone interact. energy: -0.205 local terms energy: -373.708173 where: bonds (distance) C4'-P energy: -66.938 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -103.766 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1232.039620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.039620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.335012 (E_RNA) where: Base-Base interactions energy: -874.232 where: short stacking energy: -367.490 Base-Backbone interact. energy: -0.225 local terms energy: -361.878288 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -117.776 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1189.461695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.461695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.200917 (E_RNA) where: Base-Base interactions energy: -856.940 where: short stacking energy: -349.195 Base-Backbone interact. energy: -0.682 local terms energy: -332.579302 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -93.527 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1152.347785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.347785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.162118 (E_RNA) where: Base-Base interactions energy: -829.409 where: short stacking energy: -331.859 Base-Backbone interact. energy: -2.949 local terms energy: -322.804327 where: bonds (distance) C4'-P energy: -61.402 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -96.525 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1103.115921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.115921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.289252 (E_RNA) where: Base-Base interactions energy: -792.775 where: short stacking energy: -317.461 Base-Backbone interact. energy: 4.701 local terms energy: -318.215151 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -82.622 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1083.084883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.084883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.011211 (E_RNA) where: Base-Base interactions energy: -785.146 where: short stacking energy: -318.798 Base-Backbone interact. energy: 6.487 local terms energy: -311.352163 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -92.859 Dist. restrs. and SS energy: 6.926 (S_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: -1015.284376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.284376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.044408 (E_RNA) where: Base-Base interactions energy: -726.725 where: short stacking energy: -284.446 Base-Backbone interact. energy: -0.593 local terms energy: -291.726025 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -81.976 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1041.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.837971 (E_RNA) where: Base-Base interactions energy: -731.572 where: short stacking energy: -291.999 Base-Backbone interact. energy: -0.554 local terms energy: -311.712441 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -83.067 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1286.963332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.963332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.553436 (E_RNA) where: Base-Base interactions energy: -897.041 where: short stacking energy: -394.420 Base-Backbone interact. energy: -1.148 local terms energy: -389.363863 where: bonds (distance) C4'-P energy: -69.851 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -114.174 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1294.820634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.820634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.741605 (E_RNA) where: Base-Base interactions energy: -903.141 where: short stacking energy: -382.980 Base-Backbone interact. energy: -1.593 local terms energy: -391.007224 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -110.719 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1267.804256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.804256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.940572 (E_RNA) where: Base-Base interactions energy: -891.902 where: short stacking energy: -369.410 Base-Backbone interact. energy: -0.163 local terms energy: -375.875282 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -72.226 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -105.923 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1201.854625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.854625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.174442 (E_RNA) where: Base-Base interactions energy: -847.091 where: short stacking energy: -344.584 Base-Backbone interact. energy: -1.498 local terms energy: -353.584940 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -73.197 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -101.140 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1191.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.244502 (E_RNA) where: Base-Base interactions energy: -855.797 where: short stacking energy: -341.478 Base-Backbone interact. energy: -0.743 local terms energy: -338.704406 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -101.192 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1176.052594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.052594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.541345 (E_RNA) where: Base-Base interactions energy: -831.964 where: short stacking energy: -332.992 Base-Backbone interact. energy: 0.864 local terms energy: -349.440504 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -98.002 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1104.051971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.051971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.937327 (E_RNA) where: Base-Base interactions energy: -793.357 where: short stacking energy: -322.925 Base-Backbone interact. energy: -3.376 local terms energy: -310.204631 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -97.578 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1080.327550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.327550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.057880 (E_RNA) where: Base-Base interactions energy: -772.236 where: short stacking energy: -295.592 Base-Backbone interact. energy: -0.623 local terms energy: -313.199290 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -85.987 Dist. restrs. and SS energy: 5.730 (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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1038.325668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.325668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.139271 (E_RNA) where: Base-Base interactions energy: -736.764 where: short stacking energy: -286.529 Base-Backbone interact. energy: -2.704 local terms energy: -301.671157 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -86.489 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1006.168660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.168660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.718418 (E_RNA) where: Base-Base interactions energy: -713.685 where: short stacking energy: -269.549 Base-Backbone interact. energy: -1.850 local terms energy: -302.927117 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1294.382083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.382083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.935796 (E_RNA) where: Base-Base interactions energy: -912.146 where: short stacking energy: -396.859 Base-Backbone interact. energy: -1.847 local terms energy: -380.942848 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -115.040 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1298.323657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.323657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.287044 (E_RNA) where: Base-Base interactions energy: -922.146 where: short stacking energy: -374.013 Base-Backbone interact. energy: -0.440 local terms energy: -376.701536 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -77.050 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -111.510 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1235.241420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.241420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.168853 (E_RNA) where: Base-Base interactions energy: -863.713 where: short stacking energy: -362.051 Base-Backbone interact. energy: -0.684 local terms energy: -371.772364 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -103.508 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1227.159134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.159134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.296629 (E_RNA) where: Base-Base interactions energy: -863.969 where: short stacking energy: -355.158 Base-Backbone interact. energy: -1.671 local terms energy: -362.656349 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -100.080 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1173.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.427300 (E_RNA) where: Base-Base interactions energy: -845.780 where: short stacking energy: -320.767 Base-Backbone interact. energy: 0.281 local terms energy: -329.928941 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -94.082 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1187.915611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.915611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.819960 (E_RNA) where: Base-Base interactions energy: -851.432 where: short stacking energy: -348.603 Base-Backbone interact. energy: -0.595 local terms energy: -338.792597 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -104.330 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1063.172833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.172833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.529311 (E_RNA) where: Base-Base interactions energy: -767.917 where: short stacking energy: -303.842 Base-Backbone interact. energy: 1.376 local terms energy: -300.987685 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -81.470 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1067.505934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.505934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.716309 (E_RNA) where: Base-Base interactions energy: -773.551 where: short stacking energy: -300.525 Base-Backbone interact. energy: -2.167 local terms energy: -298.998081 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -86.192 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1052.849036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.849036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.058802 (E_RNA) where: Base-Base interactions energy: -769.506 where: short stacking energy: -309.113 Base-Backbone interact. energy: 0.241 local terms energy: -284.793593 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1012.611432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.611432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.147323 (E_RNA) where: Base-Base interactions energy: -725.959 where: short stacking energy: -285.219 Base-Backbone interact. energy: -1.151 local terms energy: -290.037678 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -82.745 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1299.881397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.881397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.579074 (E_RNA) where: Base-Base interactions energy: -909.430 where: short stacking energy: -386.960 Base-Backbone interact. energy: -1.700 local terms energy: -389.449077 where: bonds (distance) C4'-P energy: -70.508 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -81.127 flat angles P-C4'-P energy: -60.187 tors. eta vs tors. theta energy: -112.767 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1293.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.751536 (E_RNA) where: Base-Base interactions energy: -911.733 where: short stacking energy: -373.985 Base-Backbone interact. energy: -1.304 local terms energy: -380.714564 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -79.007 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -115.352 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1246.211988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.211988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.991096 (E_RNA) where: Base-Base interactions energy: -877.206 where: short stacking energy: -366.334 Base-Backbone interact. energy: -0.081 local terms energy: -369.703954 where: bonds (distance) C4'-P energy: -64.257 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -104.116 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1223.027440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.027440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.333218 (E_RNA) where: Base-Base interactions energy: -855.739 where: short stacking energy: -358.729 Base-Backbone interact. energy: -0.773 local terms energy: -367.821313 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -73.376 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -102.431 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1184.618765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.618765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.788063 (E_RNA) where: Base-Base interactions energy: -851.198 where: short stacking energy: -353.132 Base-Backbone interact. energy: -1.244 local terms energy: -333.345509 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -104.109 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1200.877293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.877293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.702442 (E_RNA) where: Base-Base interactions energy: -859.757 where: short stacking energy: -346.422 Base-Backbone interact. energy: -0.575 local terms energy: -342.369847 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -105.190 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1085.380978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.380978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.057620 (E_RNA) where: Base-Base interactions energy: -783.932 where: short stacking energy: -305.931 Base-Backbone interact. energy: -0.837 local terms energy: -306.288561 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1088.081669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.081669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.467946 (E_RNA) where: Base-Base interactions energy: -761.949 where: short stacking energy: -315.513 Base-Backbone interact. energy: 0.564 local terms energy: -329.159853 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -94.180 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1046.446281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.446281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.432972 (E_RNA) where: Base-Base interactions energy: -745.343 where: short stacking energy: -294.016 Base-Backbone interact. energy: -0.440 local terms energy: -305.649502 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -80.921 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1003.723492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.723492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.885736 (E_RNA) where: Base-Base interactions energy: -712.298 where: short stacking energy: -281.567 Base-Backbone interact. energy: -1.882 local terms energy: -296.706042 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1291.408135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.408135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.918339 (E_RNA) where: Base-Base interactions energy: -903.958 where: short stacking energy: -376.184 Base-Backbone interact. energy: -1.662 local terms energy: -386.299190 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -116.355 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1279.772228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.772228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.884784 (E_RNA) where: Base-Base interactions energy: -901.822 where: short stacking energy: -378.566 Base-Backbone interact. energy: -0.446 local terms energy: -378.616719 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -111.168 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: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1226.360828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.360828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.046139 (E_RNA) where: Base-Base interactions energy: -854.994 where: short stacking energy: -359.351 Base-Backbone interact. energy: -0.355 local terms energy: -372.696842 where: bonds (distance) C4'-P energy: -70.795 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -106.689 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1228.896501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.896501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.697227 (E_RNA) where: Base-Base interactions energy: -874.422 where: short stacking energy: -360.077 Base-Backbone interact. energy: -2.330 local terms energy: -352.945985 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -72.549 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -107.892 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1191.337773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.337773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.335637 (E_RNA) where: Base-Base interactions energy: -860.113 where: short stacking energy: -348.518 Base-Backbone interact. energy: 1.013 local terms energy: -333.236454 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -102.331 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1182.869941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.869941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.088950 (E_RNA) where: Base-Base interactions energy: -836.046 where: short stacking energy: -338.319 Base-Backbone interact. energy: -0.285 local terms energy: -347.758350 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -105.396 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1084.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.180811 (E_RNA) where: Base-Base interactions energy: -783.750 where: short stacking energy: -303.253 Base-Backbone interact. energy: 0.073 local terms energy: -308.503883 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -91.247 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1059.332900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.332900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.901637 (E_RNA) where: Base-Base interactions energy: -774.204 where: short stacking energy: -297.995 Base-Backbone interact. energy: -0.205 local terms energy: -289.097431 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -77.329 Dist. restrs. and SS energy: 3.569 (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: 434 Temperature: 1.300000 Total energy: -1051.168295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.168295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.600448 (E_RNA) where: Base-Base interactions energy: -759.167 where: short stacking energy: -287.885 Base-Backbone interact. energy: 2.633 local terms energy: -301.065610 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -89.619 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1004.326128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.326128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.062591 (E_RNA) where: Base-Base interactions energy: -726.037 where: short stacking energy: -275.778 Base-Backbone interact. energy: -0.865 local terms energy: -282.923615 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -84.045 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1293.834603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.834603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.377487 (E_RNA) where: Base-Base interactions energy: -904.133 where: short stacking energy: -388.254 Base-Backbone interact. energy: 0.192 local terms energy: -390.436559 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -81.354 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -114.089 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1243.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.309128 (E_RNA) where: Base-Base interactions energy: -884.050 where: short stacking energy: -367.287 Base-Backbone interact. energy: -0.468 local terms energy: -361.791731 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -101.386 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1250.565511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.565511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.357578 (E_RNA) where: Base-Base interactions energy: -883.596 where: short stacking energy: -364.731 Base-Backbone interact. energy: -0.149 local terms energy: -367.612141 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -75.597 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -110.544 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1235.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.196903 (E_RNA) where: Base-Base interactions energy: -892.480 where: short stacking energy: -364.477 Base-Backbone interact. energy: -1.732 local terms energy: -341.984917 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -49.253 tors. eta vs tors. theta energy: -106.949 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1183.612001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.612001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.371868 (E_RNA) where: Base-Base interactions energy: -834.400 where: short stacking energy: -328.578 Base-Backbone interact. energy: -0.381 local terms energy: -351.590928 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -97.802 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1181.681593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.681593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.555123 (E_RNA) where: Base-Base interactions energy: -841.418 where: short stacking energy: -351.183 Base-Backbone interact. energy: -0.226 local terms energy: -340.911549 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -76.292 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -101.248 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1094.345125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.778368 (E_RNA) where: Base-Base interactions energy: -773.696 where: short stacking energy: -324.507 Base-Backbone interact. energy: -0.876 local terms energy: -321.206405 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -85.714 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1057.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.087196 (E_RNA) where: Base-Base interactions energy: -779.552 where: short stacking energy: -299.327 Base-Backbone interact. energy: 1.846 local terms energy: -284.395930 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -83.332 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1030.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.956472 (E_RNA) where: Base-Base interactions energy: -761.056 where: short stacking energy: -309.788 Base-Backbone interact. energy: -0.448 local terms energy: -275.451899 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -988.191448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.191448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.776417 (E_RNA) where: Base-Base interactions energy: -714.818 where: short stacking energy: -274.834 Base-Backbone interact. energy: 2.873 local terms energy: -280.831486 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1273.980166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.980166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.200513 (E_RNA) where: Base-Base interactions energy: -894.430 where: short stacking energy: -378.889 Base-Backbone interact. energy: -0.198 local terms energy: -382.572934 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -110.478 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1271.019290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.019290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.762381 (E_RNA) where: Base-Base interactions energy: -904.766 where: short stacking energy: -369.856 Base-Backbone interact. energy: 0.135 local terms energy: -370.132204 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -111.677 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1257.745679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.745679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.531186 (E_RNA) where: Base-Base interactions energy: -902.949 where: short stacking energy: -364.262 Base-Backbone interact. energy: 0.442 local terms energy: -357.024319 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -77.208 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -103.026 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1230.005739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.005739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.519014 (E_RNA) where: Base-Base interactions energy: -873.512 where: short stacking energy: -361.313 Base-Backbone interact. energy: 0.815 local terms energy: -357.821817 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -72.879 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -107.217 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1207.780503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.780503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.173831 (E_RNA) where: Base-Base interactions energy: -849.602 where: short stacking energy: -342.879 Base-Backbone interact. energy: -1.233 local terms energy: -357.339264 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -105.209 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1167.288904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.288904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.085068 (E_RNA) where: Base-Base interactions energy: -846.320 where: short stacking energy: -337.054 Base-Backbone interact. energy: -1.226 local terms energy: -321.539510 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -104.992 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1083.039678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.039678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.696436 (E_RNA) where: Base-Base interactions energy: -785.583 where: short stacking energy: -324.861 Base-Backbone interact. energy: 1.771 local terms energy: -301.884460 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -91.743 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1042.604871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.604871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.705176 (E_RNA) where: Base-Base interactions energy: -746.806 where: short stacking energy: -295.789 Base-Backbone interact. energy: -0.114 local terms energy: -298.824045 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -85.225 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1052.032529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.032529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.105172 (E_RNA) where: Base-Base interactions energy: -748.064 where: short stacking energy: -296.195 Base-Backbone interact. energy: 2.468 local terms energy: -311.509077 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -64.796 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -974.208269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.208269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.976441 (E_RNA) where: Base-Base interactions energy: -723.757 where: short stacking energy: -277.349 Base-Backbone interact. energy: -2.071 local terms energy: -254.148197 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1281.217793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.217793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.613036 (E_RNA) where: Base-Base interactions energy: -911.219 where: short stacking energy: -375.264 Base-Backbone interact. energy: -0.465 local terms energy: -372.929638 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -79.092 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -111.689 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1258.240882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.240882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.381362 (E_RNA) where: Base-Base interactions energy: -881.372 where: short stacking energy: -364.140 Base-Backbone interact. energy: -1.158 local terms energy: -378.850990 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -106.180 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1280.101730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.101730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.151927 (E_RNA) where: Base-Base interactions energy: -920.984 where: short stacking energy: -377.756 Base-Backbone interact. energy: -0.131 local terms energy: -363.036617 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -108.184 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1193.271689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.271689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.006426 (E_RNA) where: Base-Base interactions energy: -845.845 where: short stacking energy: -341.943 Base-Backbone interact. energy: -1.282 local terms energy: -347.879757 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -76.649 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -103.101 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1182.759608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.759608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.899397 (E_RNA) where: Base-Base interactions energy: -839.082 where: short stacking energy: -339.887 Base-Backbone interact. energy: -1.762 local terms energy: -344.055552 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1191.621410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.621410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.703869 (E_RNA) where: Base-Base interactions energy: -820.890 where: short stacking energy: -340.517 Base-Backbone interact. energy: -0.324 local terms energy: -371.489926 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -73.681 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -105.250 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: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1087.279931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.279931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.086378 (E_RNA) where: Base-Base interactions energy: -782.120 where: short stacking energy: -310.643 Base-Backbone interact. energy: 0.413 local terms energy: -306.378953 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -87.671 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1064.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.659748 (E_RNA) where: Base-Base interactions energy: -777.172 where: short stacking energy: -299.137 Base-Backbone interact. energy: 5.364 local terms energy: -294.851232 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1031.417268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.417268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.030738 (E_RNA) where: Base-Base interactions energy: -744.108 where: short stacking energy: -288.608 Base-Backbone interact. energy: 0.651 local terms energy: -292.961055 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -990.768566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.768566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.963210 (E_RNA) where: Base-Base interactions energy: -705.635 where: short stacking energy: -273.539 Base-Backbone interact. energy: 4.246 local terms energy: -295.574163 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -73.717 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1286.329107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.329107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.120558 (E_RNA) where: Base-Base interactions energy: -901.547 where: short stacking energy: -370.028 Base-Backbone interact. energy: -0.008 local terms energy: -388.566115 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -86.017 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -115.987 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: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1260.600417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.600417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.483830 (E_RNA) where: Base-Base interactions energy: -880.789 where: short stacking energy: -348.491 Base-Backbone interact. energy: -1.228 local terms energy: -381.466856 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -76.904 flat angles C4'-P-C4' energy: -79.409 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -105.467 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1235.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.957097 (E_RNA) where: Base-Base interactions energy: -884.210 where: short stacking energy: -353.317 Base-Backbone interact. energy: 0.133 local terms energy: -353.880879 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -80.964 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1211.044561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.044561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.818406 (E_RNA) where: Base-Base interactions energy: -844.761 where: short stacking energy: -346.565 Base-Backbone interact. energy: -1.826 local terms energy: -367.231913 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -113.204 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1187.651696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.651696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.229112 (E_RNA) where: Base-Base interactions energy: -858.099 where: short stacking energy: -338.884 Base-Backbone interact. energy: -0.890 local terms energy: -331.240123 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -97.294 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1190.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.337321 (E_RNA) where: Base-Base interactions energy: -839.736 where: short stacking energy: -329.135 Base-Backbone interact. energy: 1.038 local terms energy: -352.640021 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -75.951 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -99.942 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1091.109168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.388682 (E_RNA) where: Base-Base interactions energy: -781.493 where: short stacking energy: -308.998 Base-Backbone interact. energy: -1.324 local terms energy: -309.571349 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -86.591 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1083.745500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.745500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.913582 (E_RNA) where: Base-Base interactions energy: -774.515 where: short stacking energy: -299.798 Base-Backbone interact. energy: -1.744 local terms energy: -309.655008 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -73.389 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1031.677298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.677298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.919474 (E_RNA) where: Base-Base interactions energy: -733.644 where: short stacking energy: -313.205 Base-Backbone interact. energy: 3.304 local terms energy: -314.396832 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -989.219262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.219262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.828165 (E_RNA) where: Base-Base interactions energy: -717.738 where: short stacking energy: -281.847 Base-Backbone interact. energy: 0.614 local terms energy: -279.703976 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1293.348743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.348743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.171334 (E_RNA) where: Base-Base interactions energy: -916.714 where: short stacking energy: -387.404 Base-Backbone interact. energy: -1.026 local terms energy: -377.431796 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -78.599 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -115.053 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1268.526183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.526183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.498273 (E_RNA) where: Base-Base interactions energy: -905.678 where: short stacking energy: -370.951 Base-Backbone interact. energy: -0.464 local terms energy: -364.356389 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -77.319 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -106.016 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: 439 Temperature: 1.000000 Total energy: -1234.046332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.046332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.286772 (E_RNA) where: Base-Base interactions energy: -870.330 where: short stacking energy: -351.954 Base-Backbone interact. energy: -0.688 local terms energy: -364.268731 where: bonds (distance) C4'-P energy: -66.582 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -75.100 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -108.054 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1206.032562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.032562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.650460 (E_RNA) where: Base-Base interactions energy: -864.254 where: short stacking energy: -348.418 Base-Backbone interact. energy: -0.475 local terms energy: -343.921636 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -100.272 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1181.840303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.840303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.002122 (E_RNA) where: Base-Base interactions energy: -836.451 where: short stacking energy: -331.920 Base-Backbone interact. energy: -0.628 local terms energy: -346.923566 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -88.048 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1183.669908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.859287 (E_RNA) where: Base-Base interactions energy: -854.024 where: short stacking energy: -358.981 Base-Backbone interact. energy: -1.294 local terms energy: -329.541298 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -98.975 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1084.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.297680 (E_RNA) where: Base-Base interactions energy: -770.918 where: short stacking energy: -303.412 Base-Backbone interact. energy: 6.392 local terms energy: -321.771627 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -76.840 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1084.834246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.834246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.601624 (E_RNA) where: Base-Base interactions energy: -766.553 where: short stacking energy: -308.931 Base-Backbone interact. energy: 0.232 local terms energy: -320.280756 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -91.376 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1055.066426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.066426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.618257 (E_RNA) where: Base-Base interactions energy: -761.350 where: short stacking energy: -320.039 Base-Backbone interact. energy: -0.173 local terms energy: -298.095789 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -92.883 Dist. restrs. and SS energy: 4.552 (S_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: 439 Temperature: 1.350000 Total energy: -976.723081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.723081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.915362 (E_RNA) where: Base-Base interactions energy: -701.345 where: short stacking energy: -288.994 Base-Backbone interact. energy: -2.374 local terms energy: -284.195776 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -79.551 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1303.473633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.473633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.161637 (E_RNA) where: Base-Base interactions energy: -903.588 where: short stacking energy: -368.959 Base-Backbone interact. energy: -1.269 local terms energy: -400.303920 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -80.222 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -58.283 tors. eta vs tors. theta energy: -112.801 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1276.675672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.675672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.920424 (E_RNA) where: Base-Base interactions energy: -915.193 where: short stacking energy: -375.029 Base-Backbone interact. energy: -2.242 local terms energy: -362.485119 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -76.165 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -111.570 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1217.522356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.522356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.635811 (E_RNA) where: Base-Base interactions energy: -853.704 where: short stacking energy: -354.021 Base-Backbone interact. energy: -0.714 local terms energy: -364.217888 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -70.545 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -101.114 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1206.802142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.802142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.835030 (E_RNA) where: Base-Base interactions energy: -852.577 where: short stacking energy: -341.713 Base-Backbone interact. energy: -0.587 local terms energy: -356.671122 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -59.246 tors. eta vs tors. theta energy: -107.079 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1191.087077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.087077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.681179 (E_RNA) where: Base-Base interactions energy: -847.411 where: short stacking energy: -337.812 Base-Backbone interact. energy: -0.326 local terms energy: -343.943495 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -97.921 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1171.076183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.076183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.723966 (E_RNA) where: Base-Base interactions energy: -838.563 where: short stacking energy: -326.611 Base-Backbone interact. energy: 1.715 local terms energy: -337.876174 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -95.493 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1097.347515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.347515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.396485 (E_RNA) where: Base-Base interactions energy: -776.084 where: short stacking energy: -296.775 Base-Backbone interact. energy: -2.480 local terms energy: -323.832670 where: bonds (distance) C4'-P energy: -63.457 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -70.548 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1083.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.828923 (E_RNA) where: Base-Base interactions energy: -786.302 where: short stacking energy: -326.456 Base-Backbone interact. energy: 0.956 local terms energy: -303.482653 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -86.441 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1020.398145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.398145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.319456 (E_RNA) where: Base-Base interactions energy: -717.443 where: short stacking energy: -291.615 Base-Backbone interact. energy: -1.680 local terms energy: -306.196553 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: 4.921 (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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1004.282896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.282896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.357764 (E_RNA) where: Base-Base interactions energy: -726.940 where: short stacking energy: -297.405 Base-Backbone interact. energy: -0.094 local terms energy: -283.323822 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: 6.075 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1296.250741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.250741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.522564 (E_RNA) where: Base-Base interactions energy: -907.463 where: short stacking energy: -381.084 Base-Backbone interact. energy: -0.265 local terms energy: -388.984853 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -76.171 flat angles P-C4'-P energy: -62.057 tors. eta vs tors. theta energy: -112.359 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1268.532037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.532037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.227880 (E_RNA) where: Base-Base interactions energy: -911.292 where: short stacking energy: -373.923 Base-Backbone interact. energy: 0.041 local terms energy: -359.977537 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -112.261 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1234.881438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.881438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.039508 (E_RNA) where: Base-Base interactions energy: -887.595 where: short stacking energy: -363.061 Base-Backbone interact. energy: -0.603 local terms energy: -350.841199 where: bonds (distance) C4'-P energy: -61.329 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -100.354 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1232.265328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.265328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.194501 (E_RNA) where: Base-Base interactions energy: -864.649 where: short stacking energy: -361.565 Base-Backbone interact. energy: -0.203 local terms energy: -370.342923 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -79.408 flat angles P-C4'-P energy: -60.729 tors. eta vs tors. theta energy: -108.742 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1203.461317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.461317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.807194 (E_RNA) where: Base-Base interactions energy: -837.124 where: short stacking energy: -347.683 Base-Backbone interact. energy: -0.840 local terms energy: -366.843324 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -68.382 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -105.716 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1188.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.673157 (E_RNA) where: Base-Base interactions energy: -856.581 where: short stacking energy: -358.796 Base-Backbone interact. energy: -1.323 local terms energy: -333.769539 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -107.110 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1113.089172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.089172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.262554 (E_RNA) where: Base-Base interactions energy: -805.712 where: short stacking energy: -320.130 Base-Backbone interact. energy: -2.303 local terms energy: -307.247303 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -96.788 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1055.217578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.217578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.599241 (E_RNA) where: Base-Base interactions energy: -758.676 where: short stacking energy: -296.065 Base-Backbone interact. energy: -0.904 local terms energy: -297.019557 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -91.218 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -993.313175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.313175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.776519 (E_RNA) where: Base-Base interactions energy: -708.614 where: short stacking energy: -263.403 Base-Backbone interact. energy: 0.262 local terms energy: -288.424461 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1007.100399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.100399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.747176 (E_RNA) where: Base-Base interactions energy: -743.905 where: short stacking energy: -286.378 Base-Backbone interact. energy: -1.073 local terms energy: -263.768949 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -75.711 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1284.099223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.099223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.014894 (E_RNA) where: Base-Base interactions energy: -903.873 where: short stacking energy: -370.573 Base-Backbone interact. energy: -1.140 local terms energy: -382.001877 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -77.951 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -114.113 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1288.024164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.024164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.486014 (E_RNA) where: Base-Base interactions energy: -901.463 where: short stacking energy: -373.651 Base-Backbone interact. energy: -4.542 local terms energy: -382.858998 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -111.958 Dist. restrs. and SS energy: 0.462 (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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1227.565396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.565396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.326723 (E_RNA) where: Base-Base interactions energy: -858.898 where: short stacking energy: -345.472 Base-Backbone interact. energy: -0.573 local terms energy: -371.855869 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -105.077 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1232.584042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.584042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.999212 (E_RNA) where: Base-Base interactions energy: -865.008 where: short stacking energy: -357.180 Base-Backbone interact. energy: 1.386 local terms energy: -372.377486 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -107.433 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1181.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.098059 (E_RNA) where: Base-Base interactions energy: -836.335 where: short stacking energy: -344.401 Base-Backbone interact. energy: 0.020 local terms energy: -346.782766 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -102.662 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1196.837006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.837006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.644351 (E_RNA) where: Base-Base interactions energy: -847.515 where: short stacking energy: -338.259 Base-Backbone interact. energy: -1.114 local terms energy: -349.015416 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -57.237 tors. eta vs tors. theta energy: -94.278 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1088.407995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.407995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.737810 (E_RNA) where: Base-Base interactions energy: -780.582 where: short stacking energy: -310.502 Base-Backbone interact. energy: -0.402 local terms energy: -308.753874 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -80.132 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1068.769066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.769066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.772551 (E_RNA) where: Base-Base interactions energy: -771.512 where: short stacking energy: -303.396 Base-Backbone interact. energy: 2.308 local terms energy: -302.568896 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -89.499 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1037.745182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.745182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.293137 (E_RNA) where: Base-Base interactions energy: -748.525 where: short stacking energy: -292.463 Base-Backbone interact. energy: 4.675 local terms energy: -297.443426 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -87.783 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -973.363743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.363743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.836674 (E_RNA) where: Base-Base interactions energy: -702.898 where: short stacking energy: -274.380 Base-Backbone interact. energy: 0.622 local terms energy: -280.560443 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1286.046983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.046983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.897664 (E_RNA) where: Base-Base interactions energy: -897.678 where: short stacking energy: -373.562 Base-Backbone interact. energy: 1.190 local terms energy: -390.409588 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -85.287 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -111.167 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1271.049623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.049623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.891432 (E_RNA) where: Base-Base interactions energy: -891.865 where: short stacking energy: -356.791 Base-Backbone interact. energy: -1.089 local terms energy: -378.937656 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -72.115 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -111.107 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1224.138905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.138905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.447259 (E_RNA) where: Base-Base interactions energy: -877.867 where: short stacking energy: -345.124 Base-Backbone interact. energy: -0.709 local terms energy: -348.870461 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -100.835 Dist. restrs. and SS energy: 3.308 (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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1223.925349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.756173 (E_RNA) where: Base-Base interactions energy: -864.330 where: short stacking energy: -368.096 Base-Backbone interact. energy: -1.093 local terms energy: -359.333036 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -72.477 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -113.687 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1222.655685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.655685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.465644 (E_RNA) where: Base-Base interactions energy: -853.856 where: short stacking energy: -356.756 Base-Backbone interact. energy: 0.950 local terms energy: -371.559179 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -110.297 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1175.265230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.807312 (E_RNA) where: Base-Base interactions energy: -849.255 where: short stacking energy: -341.340 Base-Backbone interact. energy: -0.265 local terms energy: -326.287809 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -102.591 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1123.708314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.708314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.039344 (E_RNA) where: Base-Base interactions energy: -814.702 where: short stacking energy: -320.401 Base-Backbone interact. energy: 2.499 local terms energy: -319.836436 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -91.285 Dist. restrs. and SS energy: 8.331 (S_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: 443 Temperature: 1.250000 Total energy: -1065.435106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.435106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.461156 (E_RNA) where: Base-Base interactions energy: -762.398 where: short stacking energy: -288.293 Base-Backbone interact. energy: -1.930 local terms energy: -307.132984 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -93.816 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1026.029485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.029485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.298913 (E_RNA) where: Base-Base interactions energy: -739.096 where: short stacking energy: -282.805 Base-Backbone interact. energy: 0.434 local terms energy: -292.636842 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: 5.269 (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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -975.263013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.263013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.733455 (E_RNA) where: Base-Base interactions energy: -695.006 where: short stacking energy: -263.535 Base-Backbone interact. energy: -1.631 local terms energy: -281.096261 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -71.109 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: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1292.855897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.855897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.322771 (E_RNA) where: Base-Base interactions energy: -907.074 where: short stacking energy: -369.978 Base-Backbone interact. energy: -0.348 local terms energy: -388.900347 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -115.107 Dist. restrs. and SS energy: 3.467 (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: 444 Temperature: 0.950000 Total energy: -1272.657571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.657571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.158475 (E_RNA) where: Base-Base interactions energy: -910.532 where: short stacking energy: -377.107 Base-Backbone interact. energy: -0.397 local terms energy: -362.228640 where: bonds (distance) C4'-P energy: -61.767 bonds (distance) P-C4' energy: -68.906 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -110.371 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1235.905124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.905124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.480862 (E_RNA) where: Base-Base interactions energy: -879.379 where: short stacking energy: -359.922 Base-Backbone interact. energy: -0.378 local terms energy: -356.724118 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -107.953 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1227.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.732561 (E_RNA) where: Base-Base interactions energy: -860.803 where: short stacking energy: -351.797 Base-Backbone interact. energy: -0.959 local terms energy: -366.970805 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -74.128 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -114.275 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1202.715838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.715838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.244359 (E_RNA) where: Base-Base interactions energy: -853.671 where: short stacking energy: -347.226 Base-Backbone interact. energy: -1.625 local terms energy: -347.948491 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -75.577 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -99.864 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1179.345470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.345470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.362101 (E_RNA) where: Base-Base interactions energy: -829.490 where: short stacking energy: -335.125 Base-Backbone interact. energy: 0.930 local terms energy: -354.802250 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -113.014 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1142.840856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.840856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.977035 (E_RNA) where: Base-Base interactions energy: -826.142 where: short stacking energy: -322.926 Base-Backbone interact. energy: 3.004 local terms energy: -322.839905 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -93.701 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1065.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.222039 (E_RNA) where: Base-Base interactions energy: -783.800 where: short stacking energy: -309.358 Base-Backbone interact. energy: 5.165 local terms energy: -291.586703 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1043.493945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.493945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.294722 (E_RNA) where: Base-Base interactions energy: -771.097 where: short stacking energy: -304.101 Base-Backbone interact. energy: 0.532 local terms energy: -276.728816 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -74.401 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1048.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.471565 (E_RNA) where: Base-Base interactions energy: -759.462 where: short stacking energy: -301.670 Base-Backbone interact. energy: -1.029 local terms energy: -289.979617 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1276.783803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.783803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.520797 (E_RNA) where: Base-Base interactions energy: -893.386 where: short stacking energy: -375.511 Base-Backbone interact. energy: -0.686 local terms energy: -385.449139 where: bonds (distance) C4'-P energy: -66.405 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -113.044 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1288.188130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.188130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.831842 (E_RNA) where: Base-Base interactions energy: -905.616 where: short stacking energy: -382.470 Base-Backbone interact. energy: -0.531 local terms energy: -382.685393 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -84.240 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -112.619 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1227.481231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.481231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.299026 (E_RNA) where: Base-Base interactions energy: -876.570 where: short stacking energy: -359.567 Base-Backbone interact. energy: -0.868 local terms energy: -350.861077 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -106.106 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1223.454580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.454580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.901862 (E_RNA) where: Base-Base interactions energy: -883.437 where: short stacking energy: -363.861 Base-Backbone interact. energy: -2.009 local terms energy: -340.456108 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -103.721 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1195.382002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.382002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.740600 (E_RNA) where: Base-Base interactions energy: -853.280 where: short stacking energy: -356.702 Base-Backbone interact. energy: 0.581 local terms energy: -344.041148 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -77.299 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -99.601 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1208.987054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.987054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.568367 (E_RNA) where: Base-Base interactions energy: -876.329 where: short stacking energy: -364.775 Base-Backbone interact. energy: -0.776 local terms energy: -333.462686 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -110.129 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1112.761426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.761426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.007756 (E_RNA) where: Base-Base interactions energy: -799.912 where: short stacking energy: -314.239 Base-Backbone interact. energy: -0.202 local terms energy: -318.893481 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -88.763 Dist. restrs. and SS energy: 6.246 (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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1105.971170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.971170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.988749 (E_RNA) where: Base-Base interactions energy: -793.878 where: short stacking energy: -317.932 Base-Backbone interact. energy: 2.669 local terms energy: -318.779527 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -89.863 Dist. restrs. and SS energy: 4.018 (S_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: 445 Temperature: 1.300000 Total energy: -1042.050587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.050587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.151560 (E_RNA) where: Base-Base interactions energy: -745.499 where: short stacking energy: -268.277 Base-Backbone interact. energy: -2.019 local terms energy: -295.633857 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -75.483 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1023.003318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.003318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.263869 (E_RNA) where: Base-Base interactions energy: -729.972 where: short stacking energy: -299.545 Base-Backbone interact. energy: 0.053 local terms energy: -303.345152 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1289.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.139039 (E_RNA) where: Base-Base interactions energy: -906.692 where: short stacking energy: -376.564 Base-Backbone interact. energy: -1.096 local terms energy: -382.351014 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -114.098 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1269.121372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.121372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.057285 (E_RNA) where: Base-Base interactions energy: -902.356 where: short stacking energy: -364.355 Base-Backbone interact. energy: -1.513 local terms energy: -368.188122 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -109.611 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1243.695269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.695269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.581526 (E_RNA) where: Base-Base interactions energy: -883.205 where: short stacking energy: -361.328 Base-Backbone interact. energy: -0.566 local terms energy: -362.810811 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -108.191 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1221.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.944663 (E_RNA) where: Base-Base interactions energy: -867.341 where: short stacking energy: -366.283 Base-Backbone interact. energy: 0.196 local terms energy: -355.799996 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1215.673755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.870166 (E_RNA) where: Base-Base interactions energy: -854.185 where: short stacking energy: -359.724 Base-Backbone interact. energy: -0.092 local terms energy: -363.593688 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -77.786 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -110.519 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1167.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.735120 (E_RNA) where: Base-Base interactions energy: -842.726 where: short stacking energy: -343.879 Base-Backbone interact. energy: -0.514 local terms energy: -325.495192 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -97.135 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1110.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.286372 (E_RNA) where: Base-Base interactions energy: -813.927 where: short stacking energy: -329.137 Base-Backbone interact. energy: 0.103 local terms energy: -302.463083 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1094.608065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.608065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.596180 (E_RNA) where: Base-Base interactions energy: -773.248 where: short stacking energy: -307.321 Base-Backbone interact. energy: -1.453 local terms energy: -325.895210 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -90.826 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1063.771116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.771116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.597527 (E_RNA) where: Base-Base interactions energy: -782.759 where: short stacking energy: -298.922 Base-Backbone interact. energy: -1.745 local terms energy: -280.093945 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1033.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.926671 (E_RNA) where: Base-Base interactions energy: -753.952 where: short stacking energy: -295.809 Base-Backbone interact. energy: -1.337 local terms energy: -283.638443 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -80.525 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1272.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.870085 (E_RNA) where: Base-Base interactions energy: -890.672 where: short stacking energy: -367.429 Base-Backbone interact. energy: -0.485 local terms energy: -381.713712 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -82.841 flat angles P-C4'-P energy: -57.983 tors. eta vs tors. theta energy: -111.861 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1267.212623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.212623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.681463 (E_RNA) where: Base-Base interactions energy: -891.922 where: short stacking energy: -364.976 Base-Backbone interact. energy: -2.949 local terms energy: -374.810853 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -108.508 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1254.706363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.706363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.712254 (E_RNA) where: Base-Base interactions energy: -884.177 where: short stacking energy: -383.559 Base-Backbone interact. energy: -0.630 local terms energy: -370.905483 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -113.408 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1217.772102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.772102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.573945 (E_RNA) where: Base-Base interactions energy: -863.984 where: short stacking energy: -367.382 Base-Backbone interact. energy: -0.663 local terms energy: -353.926938 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -110.563 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1205.034400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.034400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.161926 (E_RNA) where: Base-Base interactions energy: -872.376 where: short stacking energy: -355.808 Base-Backbone interact. energy: -2.706 local terms energy: -331.080237 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -55.589 tors. eta vs tors. theta energy: -103.783 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1165.301721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.301721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.549682 (E_RNA) where: Base-Base interactions energy: -827.933 where: short stacking energy: -341.854 Base-Backbone interact. energy: -1.799 local terms energy: -336.818293 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -71.905 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -99.893 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1079.383043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.383043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.445880 (E_RNA) where: Base-Base interactions energy: -770.699 where: short stacking energy: -306.824 Base-Backbone interact. energy: -0.221 local terms energy: -311.525175 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -85.129 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1074.167177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.167177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.500636 (E_RNA) where: Base-Base interactions energy: -779.392 where: short stacking energy: -297.479 Base-Backbone interact. energy: -0.521 local terms energy: -297.587239 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -80.500 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1042.521209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.521209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.817672 (E_RNA) where: Base-Base interactions energy: -760.381 where: short stacking energy: -300.107 Base-Backbone interact. energy: -3.024 local terms energy: -286.412572 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -80.693 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1020.886610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.886610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.006665 (E_RNA) where: Base-Base interactions energy: -748.222 where: short stacking energy: -293.495 Base-Backbone interact. energy: 1.067 local terms energy: -278.785294 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1285.164667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.164667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.783086 (E_RNA) where: Base-Base interactions energy: -903.895 where: short stacking energy: -381.435 Base-Backbone interact. energy: -1.094 local terms energy: -383.793897 where: bonds (distance) C4'-P energy: -72.421 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -113.863 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1271.654480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.654480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.622094 (E_RNA) where: Base-Base interactions energy: -899.517 where: short stacking energy: -374.508 Base-Backbone interact. energy: -1.411 local terms energy: -371.694170 where: bonds (distance) C4'-P energy: -76.331 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -105.623 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1254.970418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.970418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.316852 (E_RNA) where: Base-Base interactions energy: -888.867 where: short stacking energy: -361.826 Base-Backbone interact. energy: -0.043 local terms energy: -369.406961 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -107.098 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1222.936730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.936730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.617211 (E_RNA) where: Base-Base interactions energy: -882.052 where: short stacking energy: -359.091 Base-Backbone interact. energy: -1.366 local terms energy: -340.199171 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -77.824 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -102.851 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1221.982509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.982509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.737823 (E_RNA) where: Base-Base interactions energy: -857.194 where: short stacking energy: -354.457 Base-Backbone interact. energy: 0.058 local terms energy: -365.601906 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -113.947 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1175.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.473251 (E_RNA) where: Base-Base interactions energy: -824.627 where: short stacking energy: -355.946 Base-Backbone interact. energy: -0.390 local terms energy: -352.456433 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -54.604 tors. eta vs tors. theta energy: -101.914 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1108.894736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.894736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.810981 (E_RNA) where: Base-Base interactions energy: -785.558 where: short stacking energy: -312.065 Base-Backbone interact. energy: -2.549 local terms energy: -325.704175 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: 4.916 (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: 448 Temperature: 1.250000 Total energy: -1048.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.667200 (E_RNA) where: Base-Base interactions energy: -747.572 where: short stacking energy: -285.056 Base-Backbone interact. energy: -2.089 local terms energy: -303.006467 where: bonds (distance) C4'-P energy: -65.778 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -83.483 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1023.665023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.665023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.291469 (E_RNA) where: Base-Base interactions energy: -752.812 where: short stacking energy: -283.405 Base-Backbone interact. energy: 0.498 local terms energy: -278.978069 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -89.199 Dist. restrs. and SS energy: 7.626 (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: 448 Temperature: 1.350000 Total energy: -1021.361702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.361702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.011378 (E_RNA) where: Base-Base interactions energy: -751.775 where: short stacking energy: -298.891 Base-Backbone interact. energy: 1.543 local terms energy: -277.779043 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -80.543 Dist. restrs. and SS energy: 6.650 (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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1280.642501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.642501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.330586 (E_RNA) where: Base-Base interactions energy: -907.388 where: short stacking energy: -367.794 Base-Backbone interact. energy: -0.695 local terms energy: -375.247981 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -115.360 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1257.256431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.256431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.008369 (E_RNA) where: Base-Base interactions energy: -884.405 where: short stacking energy: -367.922 Base-Backbone interact. energy: -1.000 local terms energy: -374.603642 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -52.346 tors. eta vs tors. theta energy: -103.575 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1245.198264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.198264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.794983 (E_RNA) where: Base-Base interactions energy: -890.069 where: short stacking energy: -367.608 Base-Backbone interact. energy: -1.109 local terms energy: -357.617135 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -105.506 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1210.782933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.782933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.955403 (E_RNA) where: Base-Base interactions energy: -854.999 where: short stacking energy: -363.585 Base-Backbone interact. energy: -0.841 local terms energy: -356.114893 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -113.396 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1217.537255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.537255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.199026 (E_RNA) where: Base-Base interactions energy: -876.968 where: short stacking energy: -363.199 Base-Backbone interact. energy: -1.867 local terms energy: -339.363881 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -112.166 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1155.418766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.418766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.580041 (E_RNA) where: Base-Base interactions energy: -818.640 where: short stacking energy: -323.359 Base-Backbone interact. energy: -0.258 local terms energy: -337.682335 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -97.054 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1114.047435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.047435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.294348 (E_RNA) where: Base-Base interactions energy: -787.859 where: short stacking energy: -325.583 Base-Backbone interact. energy: 0.118 local terms energy: -328.553902 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -72.053 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -89.885 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1091.626520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.626520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.238798 (E_RNA) where: Base-Base interactions energy: -777.406 where: short stacking energy: -306.468 Base-Backbone interact. energy: 0.183 local terms energy: -317.622146 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -66.197 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -84.234 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1025.886934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.886934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.898851 (E_RNA) where: Base-Base interactions energy: -734.304 where: short stacking energy: -279.133 Base-Backbone interact. energy: -2.577 local terms energy: -298.016983 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -85.472 Dist. restrs. and SS energy: 9.012 (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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1069.669202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.669202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.791931 (E_RNA) where: Base-Base interactions energy: -773.167 where: short stacking energy: -291.934 Base-Backbone interact. energy: 4.072 local terms energy: -304.696334 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -89.728 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1294.087165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.087165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.099757 (E_RNA) where: Base-Base interactions energy: -894.769 where: short stacking energy: -375.998 Base-Backbone interact. energy: -2.338 local terms energy: -399.992780 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -72.072 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -63.252 tors. eta vs tors. theta energy: -109.020 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1273.794299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.794299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.422306 (E_RNA) where: Base-Base interactions energy: -917.470 where: short stacking energy: -375.947 Base-Backbone interact. energy: -1.213 local terms energy: -357.739163 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -105.252 Dist. restrs. and SS energy: 2.628 (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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1243.182624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.182624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.803669 (E_RNA) where: Base-Base interactions energy: -876.156 where: short stacking energy: -343.895 Base-Backbone interact. energy: -1.619 local terms energy: -368.028528 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -101.327 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1203.442997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.442997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.136448 (E_RNA) where: Base-Base interactions energy: -862.408 where: short stacking energy: -359.600 Base-Backbone interact. energy: -1.010 local terms energy: -343.718353 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -103.448 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1209.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.056450 (E_RNA) where: Base-Base interactions energy: -847.933 where: short stacking energy: -348.306 Base-Backbone interact. energy: 0.320 local terms energy: -362.443737 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -81.873 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -100.039 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1156.635571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.635571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.063880 (E_RNA) where: Base-Base interactions energy: -812.373 where: short stacking energy: -331.544 Base-Backbone interact. energy: -0.656 local terms energy: -345.034538 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -98.529 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1092.481247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.481247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.551882 (E_RNA) where: Base-Base interactions energy: -789.966 where: short stacking energy: -326.322 Base-Backbone interact. energy: 3.061 local terms energy: -311.647112 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -84.320 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1062.914336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.914336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.597286 (E_RNA) where: Base-Base interactions energy: -771.538 where: short stacking energy: -304.297 Base-Backbone interact. energy: 0.697 local terms energy: -297.756305 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -87.193 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1053.131191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.131191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.592982 (E_RNA) where: Base-Base interactions energy: -749.175 where: short stacking energy: -293.288 Base-Backbone interact. energy: 3.402 local terms energy: -308.819879 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1024.583738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.583738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.485837 (E_RNA) where: Base-Base interactions energy: -754.463 where: short stacking energy: -290.851 Base-Backbone interact. energy: -2.767 local terms energy: -273.255859 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: 5.902 (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: 451 Temperature: 0.900000 Total energy: -1316.451493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.269564 (E_RNA) where: Base-Base interactions energy: -927.325 where: short stacking energy: -377.980 Base-Backbone interact. energy: -0.548 local terms energy: -391.396241 where: bonds (distance) C4'-P energy: -67.651 bonds (distance) P-C4' energy: -73.717 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1270.180111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.180111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.015755 (E_RNA) where: Base-Base interactions energy: -893.803 where: short stacking energy: -365.396 Base-Backbone interact. energy: -0.889 local terms energy: -379.324380 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -106.804 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1251.834893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.793680 (E_RNA) where: Base-Base interactions energy: -880.554 where: short stacking energy: -364.148 Base-Backbone interact. energy: -0.102 local terms energy: -373.137948 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -76.348 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1209.374043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.374043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.476642 (E_RNA) where: Base-Base interactions energy: -844.646 where: short stacking energy: -333.215 Base-Backbone interact. energy: -1.641 local terms energy: -366.188900 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -81.991 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -100.704 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1175.342806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.342806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.155357 (E_RNA) where: Base-Base interactions energy: -839.202 where: short stacking energy: -341.543 Base-Backbone interact. energy: -0.301 local terms energy: -336.652415 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -100.180 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: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1157.237058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.237058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.201179 (E_RNA) where: Base-Base interactions energy: -813.531 where: short stacking energy: -334.649 Base-Backbone interact. energy: -0.278 local terms energy: -344.392018 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -97.128 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1101.269404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.269404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.717232 (E_RNA) where: Base-Base interactions energy: -791.118 where: short stacking energy: -317.008 Base-Backbone interact. energy: -2.466 local terms energy: -311.133078 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -94.984 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: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1056.294907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.294907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.311668 (E_RNA) where: Base-Base interactions energy: -763.149 where: short stacking energy: -269.379 Base-Backbone interact. energy: -2.815 local terms energy: -293.892444 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1033.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.806926 (E_RNA) where: Base-Base interactions energy: -744.814 where: short stacking energy: -296.913 Base-Backbone interact. energy: -0.970 local terms energy: -289.022976 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1015.000955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.000955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.241383 (E_RNA) where: Base-Base interactions energy: -740.949 where: short stacking energy: -290.115 Base-Backbone interact. energy: -1.980 local terms energy: -276.311784 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -65.379 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1305.134577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.134577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.671333 (E_RNA) where: Base-Base interactions energy: -918.064 where: short stacking energy: -384.892 Base-Backbone interact. energy: -1.499 local terms energy: -388.107980 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -87.430 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -116.269 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1255.264337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.264337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.892459 (E_RNA) where: Base-Base interactions energy: -900.750 where: short stacking energy: -368.118 Base-Backbone interact. energy: 0.440 local terms energy: -357.581938 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: 2.628 (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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1246.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.262542 (E_RNA) where: Base-Base interactions energy: -889.212 where: short stacking energy: -374.865 Base-Backbone interact. energy: -0.990 local terms energy: -357.060030 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -104.208 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1220.019311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.019311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.357497 (E_RNA) where: Base-Base interactions energy: -891.108 where: short stacking energy: -359.540 Base-Backbone interact. energy: -1.141 local terms energy: -330.108410 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -102.128 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1196.354775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.354775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.346693 (E_RNA) where: Base-Base interactions energy: -853.447 where: short stacking energy: -343.064 Base-Backbone interact. energy: -0.018 local terms energy: -345.882102 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -108.692 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1163.303346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.303346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.183959 (E_RNA) where: Base-Base interactions energy: -829.629 where: short stacking energy: -342.494 Base-Backbone interact. energy: 0.443 local terms energy: -335.576753 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -92.501 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1091.013749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.013749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.479887 (E_RNA) where: Base-Base interactions energy: -770.911 where: short stacking energy: -302.499 Base-Backbone interact. energy: -1.353 local terms energy: -323.215741 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: 4.466 (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: 452 Temperature: 1.250000 Total energy: -1077.970965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.970965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.435452 (E_RNA) where: Base-Base interactions energy: -770.402 where: short stacking energy: -298.127 Base-Backbone interact. energy: -2.561 local terms energy: -307.472265 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -82.477 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1028.474980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.474980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.290693 (E_RNA) where: Base-Base interactions energy: -722.469 where: short stacking energy: -293.135 Base-Backbone interact. energy: 1.515 local terms energy: -309.337000 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1037.499495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.499495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.677370 (E_RNA) where: Base-Base interactions energy: -760.284 where: short stacking energy: -306.078 Base-Backbone interact. energy: -1.212 local terms energy: -283.181122 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -91.118 Dist. restrs. and SS energy: 7.178 (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: 453 Temperature: 0.900000 Total energy: -1314.875246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.875246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.147064 (E_RNA) where: Base-Base interactions energy: -943.739 where: short stacking energy: -402.409 Base-Backbone interact. energy: -1.430 local terms energy: -372.977615 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -58.783 tors. eta vs tors. theta energy: -116.242 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1275.259962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.259962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.304982 (E_RNA) where: Base-Base interactions energy: -890.927 where: short stacking energy: -373.163 Base-Backbone interact. energy: -1.233 local terms energy: -384.145070 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -110.386 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1237.628962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.628962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.363191 (E_RNA) where: Base-Base interactions energy: -884.494 where: short stacking energy: -361.975 Base-Backbone interact. energy: -1.125 local terms energy: -352.744650 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -106.085 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1209.938295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.938295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.183287 (E_RNA) where: Base-Base interactions energy: -855.919 where: short stacking energy: -358.183 Base-Backbone interact. energy: -1.272 local terms energy: -353.991952 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -110.233 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1195.317506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.317506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.245691 (E_RNA) where: Base-Base interactions energy: -844.000 where: short stacking energy: -348.644 Base-Backbone interact. energy: -0.706 local terms energy: -354.539509 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -103.689 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1100.557384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.557384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.949556 (E_RNA) where: Base-Base interactions energy: -789.474 where: short stacking energy: -318.567 Base-Backbone interact. energy: 0.225 local terms energy: -313.700313 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -71.065 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -93.920 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1149.559921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.559921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.961837 (E_RNA) where: Base-Base interactions energy: -834.879 where: short stacking energy: -323.134 Base-Backbone interact. energy: -0.950 local terms energy: -317.132598 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -99.555 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1077.344020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.344020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.479506 (E_RNA) where: Base-Base interactions energy: -781.326 where: short stacking energy: -315.719 Base-Backbone interact. energy: -1.842 local terms energy: -297.311056 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -78.081 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1041.415328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.415328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.260314 (E_RNA) where: Base-Base interactions energy: -737.385 where: short stacking energy: -283.905 Base-Backbone interact. energy: 1.950 local terms energy: -307.825725 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1041.682340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.682340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.198307 (E_RNA) where: Base-Base interactions energy: -767.486 where: short stacking energy: -284.908 Base-Backbone interact. energy: -2.830 local terms energy: -273.881835 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -81.379 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1305.122816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.122816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.629730 (E_RNA) where: Base-Base interactions energy: -935.287 where: short stacking energy: -383.690 Base-Backbone interact. energy: -0.671 local terms energy: -371.671569 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -112.951 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1279.553329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.553329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.774955 (E_RNA) where: Base-Base interactions energy: -897.122 where: short stacking energy: -371.224 Base-Backbone interact. energy: -0.202 local terms energy: -384.451132 where: bonds (distance) C4'-P energy: -70.095 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -60.124 tors. eta vs tors. theta energy: -110.081 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1254.085585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.085585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.765471 (E_RNA) where: Base-Base interactions energy: -887.097 where: short stacking energy: -373.236 Base-Backbone interact. energy: -1.451 local terms energy: -366.217333 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1217.578016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.578016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.414096 (E_RNA) where: Base-Base interactions energy: -878.307 where: short stacking energy: -369.303 Base-Backbone interact. energy: 0.267 local terms energy: -340.374041 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1184.579218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.579218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.799497 (E_RNA) where: Base-Base interactions energy: -825.629 where: short stacking energy: -339.354 Base-Backbone interact. energy: -0.939 local terms energy: -359.231836 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -73.449 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -101.557 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1128.053164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.053164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.706352 (E_RNA) where: Base-Base interactions energy: -813.316 where: short stacking energy: -329.250 Base-Backbone interact. energy: 1.326 local terms energy: -317.715922 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -93.934 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1153.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.860552 (E_RNA) where: Base-Base interactions energy: -808.830 where: short stacking energy: -309.872 Base-Backbone interact. energy: -0.813 local terms energy: -347.216947 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1071.163637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.940301 (E_RNA) where: Base-Base interactions energy: -779.323 where: short stacking energy: -314.354 Base-Backbone interact. energy: 0.365 local terms energy: -296.982300 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -89.200 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1045.379154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.379154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.292387 (E_RNA) where: Base-Base interactions energy: -759.119 where: short stacking energy: -294.185 Base-Backbone interact. energy: 3.715 local terms energy: -291.888760 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1019.140715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.140715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.057654 (E_RNA) where: Base-Base interactions energy: -746.049 where: short stacking energy: -284.484 Base-Backbone interact. energy: 1.512 local terms energy: -285.520316 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -80.088 Dist. restrs. and SS energy: 10.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1308.004886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.004886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.992398 (E_RNA) where: Base-Base interactions energy: -930.533 where: short stacking energy: -383.196 Base-Backbone interact. energy: -1.500 local terms energy: -378.959650 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -111.923 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1266.286862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.286862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.726772 (E_RNA) where: Base-Base interactions energy: -883.363 where: short stacking energy: -367.139 Base-Backbone interact. energy: -0.420 local terms energy: -385.944187 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -74.548 flat angles C4'-P-C4' energy: -82.372 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -112.416 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1245.492649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.492649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.054010 (E_RNA) where: Base-Base interactions energy: -876.928 where: short stacking energy: -374.290 Base-Backbone interact. energy: -0.908 local terms energy: -368.217636 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -70.151 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -106.360 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1210.507751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.507751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.449758 (E_RNA) where: Base-Base interactions energy: -858.959 where: short stacking energy: -357.083 Base-Backbone interact. energy: -0.464 local terms energy: -352.026482 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -106.246 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1184.617462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.617462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.172050 (E_RNA) where: Base-Base interactions energy: -843.950 where: short stacking energy: -354.376 Base-Backbone interact. energy: -0.937 local terms energy: -341.285080 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1159.309304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.309304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.951624 (E_RNA) where: Base-Base interactions energy: -825.354 where: short stacking energy: -321.556 Base-Backbone interact. energy: -0.464 local terms energy: -337.134222 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -72.360 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -99.052 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: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1083.597690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.597690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.349465 (E_RNA) where: Base-Base interactions energy: -760.759 where: short stacking energy: -295.527 Base-Backbone interact. energy: -2.549 local terms energy: -324.041124 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -91.978 Dist. restrs. and SS energy: 3.752 (S_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: 455 Temperature: 1.250000 Total energy: -1062.626682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.626682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.328219 (E_RNA) where: Base-Base interactions energy: -764.339 where: short stacking energy: -305.480 Base-Backbone interact. energy: 2.990 local terms energy: -305.979214 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -66.055 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: 4.702 (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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1068.667992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.667992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.504288 (E_RNA) where: Base-Base interactions energy: -779.424 where: short stacking energy: -293.849 Base-Backbone interact. energy: -0.742 local terms energy: -289.337657 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -90.484 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1021.410110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.410110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.359855 (E_RNA) where: Base-Base interactions energy: -752.142 where: short stacking energy: -304.414 Base-Backbone interact. energy: 6.758 local terms energy: -281.976547 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1310.662305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.662305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.730859 (E_RNA) where: Base-Base interactions energy: -920.087 where: short stacking energy: -391.899 Base-Backbone interact. energy: -0.407 local terms energy: -394.236604 where: bonds (distance) C4'-P energy: -64.957 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -120.376 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1278.531717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.531717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.304491 (E_RNA) where: Base-Base interactions energy: -919.045 where: short stacking energy: -374.372 Base-Backbone interact. energy: 2.603 local terms energy: -364.862140 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -106.988 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1233.539849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.539849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.234235 (E_RNA) where: Base-Base interactions energy: -871.547 where: short stacking energy: -363.588 Base-Backbone interact. energy: -0.068 local terms energy: -362.619028 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -100.213 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1228.978425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.978425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.382704 (E_RNA) where: Base-Base interactions energy: -883.115 where: short stacking energy: -368.952 Base-Backbone interact. energy: -0.413 local terms energy: -345.854840 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -115.315 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1216.534882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.534882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.188751 (E_RNA) where: Base-Base interactions energy: -849.777 where: short stacking energy: -367.844 Base-Backbone interact. energy: 0.070 local terms energy: -367.481853 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -109.002 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1161.634050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.634050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.915532 (E_RNA) where: Base-Base interactions energy: -834.628 where: short stacking energy: -325.237 Base-Backbone interact. energy: 0.845 local terms energy: -331.131723 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -93.103 Dist. restrs. and SS energy: 3.281 (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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1100.453879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.453879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.968168 (E_RNA) where: Base-Base interactions energy: -799.363 where: short stacking energy: -317.214 Base-Backbone interact. energy: -2.718 local terms energy: -300.886696 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -92.316 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1040.354766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.354766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.568963 (E_RNA) where: Base-Base interactions energy: -761.842 where: short stacking energy: -290.638 Base-Backbone interact. energy: 0.918 local terms energy: -285.644784 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -80.200 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1009.566758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.166207 (E_RNA) where: Base-Base interactions energy: -729.055 where: short stacking energy: -270.887 Base-Backbone interact. energy: -0.933 local terms energy: -286.178985 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1011.122264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.122264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.495149 (E_RNA) where: Base-Base interactions energy: -727.423 where: short stacking energy: -283.133 Base-Backbone interact. energy: -2.740 local terms energy: -283.331889 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1282.841545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.841545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.399514 (E_RNA) where: Base-Base interactions energy: -907.462 where: short stacking energy: -393.339 Base-Backbone interact. energy: 0.169 local terms energy: -379.107058 where: bonds (distance) C4'-P energy: -71.383 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -118.198 Dist. restrs. and SS energy: 3.558 (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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1281.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.184557 (E_RNA) where: Base-Base interactions energy: -917.165 where: short stacking energy: -371.546 Base-Backbone interact. energy: -2.803 local terms energy: -363.216634 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -110.147 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1219.642359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.642359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.276517 (E_RNA) where: Base-Base interactions energy: -866.237 where: short stacking energy: -358.311 Base-Backbone interact. energy: -2.781 local terms energy: -351.258345 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -107.790 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1211.735248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.735248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.451940 (E_RNA) where: Base-Base interactions energy: -854.347 where: short stacking energy: -349.619 Base-Backbone interact. energy: -0.405 local terms energy: -357.699857 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -111.828 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1190.219078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.219078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.462635 (E_RNA) where: Base-Base interactions energy: -854.589 where: short stacking energy: -336.844 Base-Backbone interact. energy: -0.472 local terms energy: -338.401344 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -66.195 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -91.851 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1127.217120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.217120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.243208 (E_RNA) where: Base-Base interactions energy: -793.764 where: short stacking energy: -319.966 Base-Backbone interact. energy: -1.441 local terms energy: -338.038616 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -94.781 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1129.438742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.438742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.136891 (E_RNA) where: Base-Base interactions energy: -830.428 where: short stacking energy: -341.454 Base-Backbone interact. energy: -1.007 local terms energy: -299.702059 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -97.924 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1047.252316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.252316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.972395 (E_RNA) where: Base-Base interactions energy: -766.548 where: short stacking energy: -294.410 Base-Backbone interact. energy: -1.465 local terms energy: -281.959348 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -82.348 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1029.177707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.177707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.005562 (E_RNA) where: Base-Base interactions energy: -738.510 where: short stacking energy: -281.951 Base-Backbone interact. energy: -2.537 local terms energy: -295.959128 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -989.766556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.766556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.864036 (E_RNA) where: Base-Base interactions energy: -720.495 where: short stacking energy: -274.433 Base-Backbone interact. energy: -0.987 local terms energy: -270.382098 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -78.995 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1292.411394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.411394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.140491 (E_RNA) where: Base-Base interactions energy: -927.431 where: short stacking energy: -369.828 Base-Backbone interact. energy: -0.971 local terms energy: -367.738012 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -107.801 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1253.875927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.875927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.181289 (E_RNA) where: Base-Base interactions energy: -885.136 where: short stacking energy: -363.679 Base-Backbone interact. energy: -0.485 local terms energy: -370.560923 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -113.012 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1227.404828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.404828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.022026 (E_RNA) where: Base-Base interactions energy: -867.280 where: short stacking energy: -365.609 Base-Backbone interact. energy: -0.153 local terms energy: -360.589040 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -105.448 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1196.589514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.589514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.307605 (E_RNA) where: Base-Base interactions energy: -865.794 where: short stacking energy: -351.150 Base-Backbone interact. energy: -0.627 local terms energy: -330.885968 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -103.750 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1184.470034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.470034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.280870 (E_RNA) where: Base-Base interactions energy: -849.982 where: short stacking energy: -351.044 Base-Backbone interact. energy: -0.956 local terms energy: -334.343066 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -96.360 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1108.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.836345 (E_RNA) where: Base-Base interactions energy: -809.473 where: short stacking energy: -307.973 Base-Backbone interact. energy: 0.961 local terms energy: -302.324083 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -83.478 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1139.145362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.145362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.101247 (E_RNA) where: Base-Base interactions energy: -805.926 where: short stacking energy: -334.135 Base-Backbone interact. energy: -1.227 local terms energy: -333.948107 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -95.712 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1061.882008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.882008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.221737 (E_RNA) where: Base-Base interactions energy: -763.512 where: short stacking energy: -305.020 Base-Backbone interact. energy: -0.985 local terms energy: -302.725465 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -91.768 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1060.109427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.109427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.669179 (E_RNA) where: Base-Base interactions energy: -763.017 where: short stacking energy: -289.463 Base-Backbone interact. energy: -0.107 local terms energy: -299.545465 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1004.590861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.590861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.542581 (E_RNA) where: Base-Base interactions energy: -720.476 where: short stacking energy: -280.751 Base-Backbone interact. energy: 1.166 local terms energy: -292.232072 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1279.302610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.302610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.339196 (E_RNA) where: Base-Base interactions energy: -900.021 where: short stacking energy: -362.953 Base-Backbone interact. energy: -1.050 local terms energy: -382.268289 where: bonds (distance) C4'-P energy: -75.578 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -79.090 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -105.504 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1249.613404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.613404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.148272 (E_RNA) where: Base-Base interactions energy: -881.642 where: short stacking energy: -362.161 Base-Backbone interact. energy: -1.042 local terms energy: -367.465017 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -78.134 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -97.993 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: 459 Temperature: 1.000000 Total energy: -1252.390091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.390091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.161795 (E_RNA) where: Base-Base interactions energy: -886.512 where: short stacking energy: -371.891 Base-Backbone interact. energy: -0.568 local terms energy: -368.081515 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -109.494 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1186.199860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.199860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.559859 (E_RNA) where: Base-Base interactions energy: -847.215 where: short stacking energy: -343.063 Base-Backbone interact. energy: -0.552 local terms energy: -338.793661 where: bonds (distance) C4'-P energy: -70.250 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -99.564 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1187.415502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.415502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.395410 (E_RNA) where: Base-Base interactions energy: -852.673 where: short stacking energy: -350.940 Base-Backbone interact. energy: -0.319 local terms energy: -335.404012 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -107.782 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1145.649780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.649780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.602988 (E_RNA) where: Base-Base interactions energy: -798.659 where: short stacking energy: -329.593 Base-Backbone interact. energy: -3.337 local terms energy: -345.607381 where: bonds (distance) C4'-P energy: -73.863 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -93.315 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1130.824260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.824260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.447165 (E_RNA) where: Base-Base interactions energy: -804.196 where: short stacking energy: -304.005 Base-Backbone interact. energy: -2.405 local terms energy: -326.846253 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -76.526 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -94.524 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1086.319553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.319553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.924398 (E_RNA) where: Base-Base interactions energy: -771.279 where: short stacking energy: -296.000 Base-Backbone interact. energy: -1.412 local terms energy: -316.234253 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -92.914 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1042.814380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.814380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.953021 (E_RNA) where: Base-Base interactions energy: -782.275 where: short stacking energy: -299.504 Base-Backbone interact. energy: -0.891 local terms energy: -262.787199 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -77.963 Dist. restrs. and SS energy: 3.139 (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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1019.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.192937 (E_RNA) where: Base-Base interactions energy: -745.063 where: short stacking energy: -297.519 Base-Backbone interact. energy: 0.754 local terms energy: -276.883978 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -89.543 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1276.164331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.164331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.410632 (E_RNA) where: Base-Base interactions energy: -909.534 where: short stacking energy: -380.940 Base-Backbone interact. energy: -1.718 local terms energy: -367.159238 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -59.102 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1252.701973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.701973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.242595 (E_RNA) where: Base-Base interactions energy: -891.067 where: short stacking energy: -365.019 Base-Backbone interact. energy: -0.492 local terms energy: -361.684063 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -107.387 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1222.087579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.087579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.490317 (E_RNA) where: Base-Base interactions energy: -884.225 where: short stacking energy: -355.377 Base-Backbone interact. energy: -0.812 local terms energy: -339.453376 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -98.721 Dist. restrs. and SS energy: 2.403 (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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1232.694254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.694254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.745361 (E_RNA) where: Base-Base interactions energy: -871.630 where: short stacking energy: -369.208 Base-Backbone interact. energy: -0.878 local terms energy: -364.237152 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -73.447 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -114.133 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1143.290576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.290576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.872272 (E_RNA) where: Base-Base interactions energy: -831.796 where: short stacking energy: -335.682 Base-Backbone interact. energy: 1.362 local terms energy: -316.438662 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -87.314 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1171.449816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.449816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.980833 (E_RNA) where: Base-Base interactions energy: -837.934 where: short stacking energy: -354.367 Base-Backbone interact. energy: -1.047 local terms energy: -338.521993 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -59.685 flat angles C4'-P-C4' energy: -72.461 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -102.137 Dist. restrs. and SS energy: 5.531 (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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1123.255235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.255235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.943848 (E_RNA) where: Base-Base interactions energy: -806.720 where: short stacking energy: -320.843 Base-Backbone interact. energy: 1.078 local terms energy: -320.302253 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -56.287 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1087.449374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.449374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.427483 (E_RNA) where: Base-Base interactions energy: -782.142 where: short stacking energy: -309.780 Base-Backbone interact. energy: -0.275 local terms energy: -309.010256 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -95.703 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: 460 Temperature: 1.300000 Total energy: -1023.244632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.244632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.280740 (E_RNA) where: Base-Base interactions energy: -738.669 where: short stacking energy: -287.431 Base-Backbone interact. energy: -0.424 local terms energy: -288.187491 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -68.459 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1015.710453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.710453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.623602 (E_RNA) where: Base-Base interactions energy: -746.140 where: short stacking energy: -289.368 Base-Backbone interact. energy: 1.876 local terms energy: -276.359528 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1286.434383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.434383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.600929 (E_RNA) where: Base-Base interactions energy: -883.890 where: short stacking energy: -371.779 Base-Backbone interact. energy: 0.931 local terms energy: -404.642368 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -80.836 flat angles C4'-P-C4' energy: -82.761 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -109.128 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1233.708139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.708139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.004029 (E_RNA) where: Base-Base interactions energy: -880.854 where: short stacking energy: -364.732 Base-Backbone interact. energy: 0.150 local terms energy: -356.299832 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -103.199 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1237.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.809256 (E_RNA) where: Base-Base interactions energy: -878.028 where: short stacking energy: -364.185 Base-Backbone interact. energy: -0.906 local terms energy: -361.874945 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -71.266 flat angles C4'-P-C4' energy: -78.192 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -110.356 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1224.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.277066 (E_RNA) where: Base-Base interactions energy: -869.443 where: short stacking energy: -330.631 Base-Backbone interact. energy: -0.750 local terms energy: -358.083838 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -97.510 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1145.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.615780 (E_RNA) where: Base-Base interactions energy: -839.631 where: short stacking energy: -318.222 Base-Backbone interact. energy: 0.287 local terms energy: -307.271480 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -81.201 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1174.984995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.984995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.843146 (E_RNA) where: Base-Base interactions energy: -845.271 where: short stacking energy: -344.311 Base-Backbone interact. energy: -0.874 local terms energy: -331.698017 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1144.395634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.395634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.015391 (E_RNA) where: Base-Base interactions energy: -829.141 where: short stacking energy: -340.453 Base-Backbone interact. energy: -1.256 local terms energy: -318.618608 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -91.873 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1068.531299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.531299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.344055 (E_RNA) where: Base-Base interactions energy: -774.976 where: short stacking energy: -300.453 Base-Backbone interact. energy: -0.712 local terms energy: -301.655967 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: 8.813 (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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1072.030829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.030829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.339588 (E_RNA) where: Base-Base interactions energy: -784.255 where: short stacking energy: -302.156 Base-Backbone interact. energy: 2.349 local terms energy: -295.432957 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -86.336 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1006.660105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.660105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.228934 (E_RNA) where: Base-Base interactions energy: -748.668 where: short stacking energy: -275.865 Base-Backbone interact. energy: 2.589 local terms energy: -265.150515 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 4.569 (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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1275.219813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.219813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.775540 (E_RNA) where: Base-Base interactions energy: -914.177 where: short stacking energy: -384.494 Base-Backbone interact. energy: 0.335 local terms energy: -361.933658 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -104.011 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1222.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.530166 (E_RNA) where: Base-Base interactions energy: -865.612 where: short stacking energy: -347.580 Base-Backbone interact. energy: -0.311 local terms energy: -358.607114 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -99.385 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1251.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.478288 (E_RNA) where: Base-Base interactions energy: -881.278 where: short stacking energy: -369.855 Base-Backbone interact. energy: -0.541 local terms energy: -370.659146 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -114.872 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1205.436391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.436391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.322643 (E_RNA) where: Base-Base interactions energy: -866.922 where: short stacking energy: -344.375 Base-Backbone interact. energy: -0.762 local terms energy: -341.638482 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -102.640 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1215.082923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.082923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.861771 (E_RNA) where: Base-Base interactions energy: -882.562 where: short stacking energy: -365.267 Base-Backbone interact. energy: 0.163 local terms energy: -335.462710 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -107.860 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1134.814437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.363059 (E_RNA) where: Base-Base interactions energy: -805.478 where: short stacking energy: -332.730 Base-Backbone interact. energy: -2.541 local terms energy: -328.344188 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -90.928 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1156.075289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.075289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.583271 (E_RNA) where: Base-Base interactions energy: -823.237 where: short stacking energy: -331.428 Base-Backbone interact. energy: -1.213 local terms energy: -335.134156 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -91.322 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1061.303923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.303923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.621347 (E_RNA) where: Base-Base interactions energy: -748.280 where: short stacking energy: -296.158 Base-Backbone interact. energy: 5.227 local terms energy: -321.567753 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -88.067 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1066.105088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.105088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.601905 (E_RNA) where: Base-Base interactions energy: -763.875 where: short stacking energy: -306.394 Base-Backbone interact. energy: 1.035 local terms energy: -307.761479 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -94.230 Dist. restrs. and SS energy: 4.497 (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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1027.707627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.707627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.385773 (E_RNA) where: Base-Base interactions energy: -768.597 where: short stacking energy: -300.087 Base-Backbone interact. energy: -0.947 local terms energy: -262.842455 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: 4.678 (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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1282.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.153171 (E_RNA) where: Base-Base interactions energy: -919.351 where: short stacking energy: -383.132 Base-Backbone interact. energy: -0.592 local terms energy: -365.210153 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -112.758 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1281.880246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.880246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.557673 (E_RNA) where: Base-Base interactions energy: -904.579 where: short stacking energy: -383.225 Base-Backbone interact. energy: -1.054 local terms energy: -376.924246 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -81.132 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -119.982 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1217.323423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.323423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.179581 (E_RNA) where: Base-Base interactions energy: -866.697 where: short stacking energy: -362.903 Base-Backbone interact. energy: 0.379 local terms energy: -351.861794 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -113.147 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1189.469430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.469430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.232975 (E_RNA) where: Base-Base interactions energy: -847.194 where: short stacking energy: -332.330 Base-Backbone interact. energy: -1.149 local terms energy: -343.890134 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -100.007 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1189.059480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.059480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.879873 (E_RNA) where: Base-Base interactions energy: -841.043 where: short stacking energy: -364.065 Base-Backbone interact. energy: -0.838 local terms energy: -347.998655 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -109.499 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1158.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.746621 (E_RNA) where: Base-Base interactions energy: -848.638 where: short stacking energy: -334.785 Base-Backbone interact. energy: -0.893 local terms energy: -312.216311 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -90.208 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1125.090570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.090570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.177454 (E_RNA) where: Base-Base interactions energy: -798.829 where: short stacking energy: -315.644 Base-Backbone interact. energy: -0.359 local terms energy: -328.989385 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -84.978 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1096.402715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.402715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.676449 (E_RNA) where: Base-Base interactions energy: -769.349 where: short stacking energy: -312.869 Base-Backbone interact. energy: -2.053 local terms energy: -329.274350 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -91.906 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1025.757303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.757303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.708082 (E_RNA) where: Base-Base interactions energy: -742.822 where: short stacking energy: -290.370 Base-Backbone interact. energy: -0.057 local terms energy: -284.829480 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -78.888 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1028.658636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.658636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.088633 (E_RNA) where: Base-Base interactions energy: -732.706 where: short stacking energy: -283.209 Base-Backbone interact. energy: 1.526 local terms energy: -301.908965 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: 4.430 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1313.627604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.627604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.807773 (E_RNA) where: Base-Base interactions energy: -931.855 where: short stacking energy: -406.507 Base-Backbone interact. energy: 0.236 local terms energy: -382.188761 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -53.779 tors. eta vs tors. theta energy: -119.349 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1267.123036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.123036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.772136 (E_RNA) where: Base-Base interactions energy: -886.655 where: short stacking energy: -367.211 Base-Backbone interact. energy: -1.224 local terms energy: -380.893035 where: bonds (distance) C4'-P energy: -66.437 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -111.573 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1232.045800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.045800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.164280 (E_RNA) where: Base-Base interactions energy: -870.311 where: short stacking energy: -352.802 Base-Backbone interact. energy: -1.307 local terms energy: -363.885305 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -108.723 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1194.442885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.442885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.768943 (E_RNA) where: Base-Base interactions energy: -845.047 where: short stacking energy: -345.099 Base-Backbone interact. energy: 1.313 local terms energy: -352.034900 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -101.452 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1195.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.840748 (E_RNA) where: Base-Base interactions energy: -860.187 where: short stacking energy: -358.029 Base-Backbone interact. energy: -0.166 local terms energy: -335.487975 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -106.657 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1168.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.367182 (E_RNA) where: Base-Base interactions energy: -829.209 where: short stacking energy: -341.369 Base-Backbone interact. energy: 0.239 local terms energy: -341.397675 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -99.755 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1123.112185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.112185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.462351 (E_RNA) where: Base-Base interactions energy: -810.810 where: short stacking energy: -328.080 Base-Backbone interact. energy: 0.039 local terms energy: -320.691610 where: bonds (distance) C4'-P energy: -66.110 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1062.093562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.093562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.935856 (E_RNA) where: Base-Base interactions energy: -766.396 where: short stacking energy: -312.671 Base-Backbone interact. energy: 3.724 local terms energy: -303.263105 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1028.900784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.900784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.632231 (E_RNA) where: Base-Base interactions energy: -742.927 where: short stacking energy: -298.131 Base-Backbone interact. energy: -1.043 local terms energy: -289.662696 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1002.717460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.717460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.922842 (E_RNA) where: Base-Base interactions energy: -715.789 where: short stacking energy: -278.585 Base-Backbone interact. energy: -1.882 local terms energy: -291.252405 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1312.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.715031 (E_RNA) where: Base-Base interactions energy: -929.438 where: short stacking energy: -394.190 Base-Backbone interact. energy: -0.435 local terms energy: -382.841904 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -62.502 tors. eta vs tors. theta energy: -117.295 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: 465 Temperature: 0.950000 Total energy: -1264.257645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.257645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.523969 (E_RNA) where: Base-Base interactions energy: -884.466 where: short stacking energy: -363.621 Base-Backbone interact. energy: -1.118 local terms energy: -379.940058 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -76.101 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -102.319 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1236.634006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.634006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.851940 (E_RNA) where: Base-Base interactions energy: -892.481 where: short stacking energy: -368.857 Base-Backbone interact. energy: 0.277 local terms energy: -350.583549 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -102.291 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1212.800532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.800532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.273572 (E_RNA) where: Base-Base interactions energy: -854.334 where: short stacking energy: -352.661 Base-Backbone interact. energy: 0.246 local terms energy: -359.185285 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -105.262 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1176.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.407842 (E_RNA) where: Base-Base interactions energy: -837.377 where: short stacking energy: -334.164 Base-Backbone interact. energy: -0.608 local terms energy: -339.423380 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -98.462 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1201.488281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.488281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.845142 (E_RNA) where: Base-Base interactions energy: -854.114 where: short stacking energy: -349.193 Base-Backbone interact. energy: -1.704 local terms energy: -347.026689 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -105.155 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1083.136433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.136433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.928499 (E_RNA) where: Base-Base interactions energy: -775.392 where: short stacking energy: -291.065 Base-Backbone interact. energy: -0.391 local terms energy: -314.145964 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -88.592 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1071.656422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.656422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.134377 (E_RNA) where: Base-Base interactions energy: -763.855 where: short stacking energy: -302.829 Base-Backbone interact. energy: 0.638 local terms energy: -315.917961 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -86.078 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -983.638267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.638267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.256884 (E_RNA) where: Base-Base interactions energy: -706.531 where: short stacking energy: -281.477 Base-Backbone interact. energy: 2.543 local terms energy: -283.269601 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1008.927027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.264861 (E_RNA) where: Base-Base interactions energy: -712.163 where: short stacking energy: -281.785 Base-Backbone interact. energy: 1.386 local terms energy: -304.487384 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1325.407249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.407249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.214371 (E_RNA) where: Base-Base interactions energy: -931.494 where: short stacking energy: -390.819 Base-Backbone interact. energy: -1.000 local terms energy: -393.720991 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -78.446 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -113.693 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1257.561468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.561468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.439785 (E_RNA) where: Base-Base interactions energy: -885.713 where: short stacking energy: -366.507 Base-Backbone interact. energy: -0.218 local terms energy: -375.509181 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -67.713 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -118.090 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1229.745676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.745676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.413669 (E_RNA) where: Base-Base interactions energy: -865.201 where: short stacking energy: -358.828 Base-Backbone interact. energy: -2.085 local terms energy: -364.127623 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -78.635 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -98.822 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1230.101814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.101814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.762489 (E_RNA) where: Base-Base interactions energy: -870.264 where: short stacking energy: -355.026 Base-Backbone interact. energy: -1.119 local terms energy: -359.379733 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -102.231 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1207.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.866422 (E_RNA) where: Base-Base interactions energy: -848.491 where: short stacking energy: -347.074 Base-Backbone interact. energy: 0.877 local terms energy: -363.252394 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -102.990 Dist. restrs. and SS energy: 3.373 (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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1164.006117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.006117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.975680 (E_RNA) where: Base-Base interactions energy: -839.532 where: short stacking energy: -347.441 Base-Backbone interact. energy: -1.221 local terms energy: -324.222610 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -103.244 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1080.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.453866 (E_RNA) where: Base-Base interactions energy: -776.300 where: short stacking energy: -295.602 Base-Backbone interact. energy: 0.744 local terms energy: -306.897884 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -78.115 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1096.312763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.312763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.302319 (E_RNA) where: Base-Base interactions energy: -792.450 where: short stacking energy: -296.223 Base-Backbone interact. energy: -0.885 local terms energy: -307.967341 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 4.990 (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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1032.330970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.216470 (E_RNA) where: Base-Base interactions energy: -734.055 where: short stacking energy: -293.822 Base-Backbone interact. energy: 0.021 local terms energy: -300.182516 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -70.572 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -87.248 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -990.187906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.187906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.812625 (E_RNA) where: Base-Base interactions energy: -709.677 where: short stacking energy: -277.478 Base-Backbone interact. energy: 8.364 local terms energy: -296.499458 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1300.477059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.477059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.125644 (E_RNA) where: Base-Base interactions energy: -919.026 where: short stacking energy: -382.575 Base-Backbone interact. energy: -0.688 local terms energy: -381.411093 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -114.808 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1255.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.822796 (E_RNA) where: Base-Base interactions energy: -884.775 where: short stacking energy: -353.103 Base-Backbone interact. energy: -0.262 local terms energy: -373.786150 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -76.751 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -104.176 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: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1240.632383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.632383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.640079 (E_RNA) where: Base-Base interactions energy: -877.419 where: short stacking energy: -372.956 Base-Backbone interact. energy: -0.318 local terms energy: -367.903804 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -108.685 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1232.090990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.090990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.014756 (E_RNA) where: Base-Base interactions energy: -862.884 where: short stacking energy: -362.484 Base-Backbone interact. energy: -0.064 local terms energy: -370.066808 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -77.109 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -110.340 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1176.903190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.903190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.791692 (E_RNA) where: Base-Base interactions energy: -837.979 where: short stacking energy: -329.378 Base-Backbone interact. energy: -0.551 local terms energy: -341.261308 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -95.586 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1130.047859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.047859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.632208 (E_RNA) where: Base-Base interactions energy: -799.536 where: short stacking energy: -326.976 Base-Backbone interact. energy: -1.350 local terms energy: -334.746738 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -94.971 Dist. restrs. and SS energy: 5.584 (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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1131.225325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.225325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.137711 (E_RNA) where: Base-Base interactions energy: -801.496 where: short stacking energy: -327.659 Base-Backbone interact. energy: 0.096 local terms energy: -330.738190 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -99.193 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1067.096987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.096987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.545507 (E_RNA) where: Base-Base interactions energy: -776.166 where: short stacking energy: -311.757 Base-Backbone interact. energy: -0.881 local terms energy: -293.498016 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -86.058 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1057.982523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.982523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.863460 (E_RNA) where: Base-Base interactions energy: -778.066 where: short stacking energy: -308.536 Base-Backbone interact. energy: 0.456 local terms energy: -284.253498 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -81.493 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -980.169152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.169152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.566952 (E_RNA) where: Base-Base interactions energy: -706.030 where: short stacking energy: -271.944 Base-Backbone interact. energy: 0.867 local terms energy: -280.403889 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -81.840 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1327.898764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.898764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.697746 (E_RNA) where: Base-Base interactions energy: -930.720 where: short stacking energy: -387.659 Base-Backbone interact. energy: -0.021 local terms energy: -397.956778 where: bonds (distance) C4'-P energy: -72.942 bonds (distance) P-C4' energy: -65.472 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -119.505 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1276.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.972485 (E_RNA) where: Base-Base interactions energy: -898.481 where: short stacking energy: -375.188 Base-Backbone interact. energy: -3.183 local terms energy: -378.309230 where: bonds (distance) C4'-P energy: -67.914 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -62.734 tors. eta vs tors. theta energy: -113.899 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1249.852431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.852431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.287362 (E_RNA) where: Base-Base interactions energy: -874.717 where: short stacking energy: -362.038 Base-Backbone interact. energy: -1.025 local terms energy: -374.544600 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -106.877 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1253.073856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.073856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.375884 (E_RNA) where: Base-Base interactions energy: -874.641 where: short stacking energy: -364.192 Base-Backbone interact. energy: -1.797 local terms energy: -378.938129 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -78.665 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -114.686 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1169.194047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.194047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.217067 (E_RNA) where: Base-Base interactions energy: -842.067 where: short stacking energy: -337.419 Base-Backbone interact. energy: -1.359 local terms energy: -328.790379 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -103.314 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1120.050242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.050242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.489331 (E_RNA) where: Base-Base interactions energy: -818.937 where: short stacking energy: -328.891 Base-Backbone interact. energy: 0.678 local terms energy: -304.230834 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -93.752 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1126.637049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.637049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.632522 (E_RNA) where: Base-Base interactions energy: -804.062 where: short stacking energy: -314.197 Base-Backbone interact. energy: -1.113 local terms energy: -323.457925 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -97.073 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1080.446656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.446656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.770357 (E_RNA) where: Base-Base interactions energy: -787.681 where: short stacking energy: -312.837 Base-Backbone interact. energy: -0.866 local terms energy: -298.223426 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -82.381 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1040.107332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.107332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.447948 (E_RNA) where: Base-Base interactions energy: -763.850 where: short stacking energy: -305.579 Base-Backbone interact. energy: 0.282 local terms energy: -278.879578 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -83.102 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1011.770784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.770784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.777972 (E_RNA) where: Base-Base interactions energy: -739.535 where: short stacking energy: -284.165 Base-Backbone interact. energy: 0.822 local terms energy: -281.065174 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 8.007 (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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1318.924221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.924221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.258044 (E_RNA) where: Base-Base interactions energy: -939.643 where: short stacking energy: -371.741 Base-Backbone interact. energy: 2.069 local terms energy: -383.684123 where: bonds (distance) C4'-P energy: -62.252 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -85.077 flat angles P-C4'-P energy: -55.513 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1270.389863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.389863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.898741 (E_RNA) where: Base-Base interactions energy: -892.392 where: short stacking energy: -374.173 Base-Backbone interact. energy: -0.262 local terms energy: -378.245171 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -111.914 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1237.957892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.957892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.348092 (E_RNA) where: Base-Base interactions energy: -878.858 where: short stacking energy: -369.256 Base-Backbone interact. energy: -1.492 local terms energy: -358.997610 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -107.717 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1227.059087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.059087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.738763 (E_RNA) where: Base-Base interactions energy: -880.804 where: short stacking energy: -366.565 Base-Backbone interact. energy: -0.515 local terms energy: -349.419492 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -107.390 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1185.416665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.416665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.682250 (E_RNA) where: Base-Base interactions energy: -843.360 where: short stacking energy: -339.449 Base-Backbone interact. energy: -1.002 local terms energy: -344.319736 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 3.266 (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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1164.132958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.132958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.846300 (E_RNA) where: Base-Base interactions energy: -833.866 where: short stacking energy: -321.643 Base-Backbone interact. energy: 0.124 local terms energy: -331.104404 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -94.068 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1108.453783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.453783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.239582 (E_RNA) where: Base-Base interactions energy: -798.210 where: short stacking energy: -322.424 Base-Backbone interact. energy: 2.742 local terms energy: -316.771097 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -86.044 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1090.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.492501 (E_RNA) where: Base-Base interactions energy: -768.740 where: short stacking energy: -308.395 Base-Backbone interact. energy: -0.713 local terms energy: -327.039562 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 5.908 (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: 469 Temperature: 1.300000 Total energy: -1046.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.502062 (E_RNA) where: Base-Base interactions energy: -746.639 where: short stacking energy: -284.568 Base-Backbone interact. energy: -3.131 local terms energy: -299.731748 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1003.299801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.299801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.841808 (E_RNA) where: Base-Base interactions energy: -716.598 where: short stacking energy: -274.504 Base-Backbone interact. energy: -1.183 local terms energy: -288.060902 where: bonds (distance) C4'-P energy: -65.373 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1300.612030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.612030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.108221 (E_RNA) where: Base-Base interactions energy: -926.922 where: short stacking energy: -389.530 Base-Backbone interact. energy: -0.456 local terms energy: -373.730704 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -117.160 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1283.364035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.364035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.574224 (E_RNA) where: Base-Base interactions energy: -907.794 where: short stacking energy: -359.615 Base-Backbone interact. energy: -0.314 local terms energy: -375.466137 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -78.062 flat angles P-C4'-P energy: -59.398 tors. eta vs tors. theta energy: -112.654 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1256.981997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.981997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.872913 (E_RNA) where: Base-Base interactions energy: -882.067 where: short stacking energy: -379.602 Base-Backbone interact. energy: -0.654 local terms energy: -375.151705 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -110.590 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1223.776610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.776610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.141493 (E_RNA) where: Base-Base interactions energy: -868.511 where: short stacking energy: -359.214 Base-Backbone interact. energy: 1.589 local terms energy: -359.647379 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -54.720 tors. eta vs tors. theta energy: -114.016 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1198.680948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.680948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.724266 (E_RNA) where: Base-Base interactions energy: -836.775 where: short stacking energy: -358.631 Base-Backbone interact. energy: -1.083 local terms energy: -361.865925 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -104.521 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1167.799261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.483220 (E_RNA) where: Base-Base interactions energy: -822.278 where: short stacking energy: -344.962 Base-Backbone interact. energy: -1.236 local terms energy: -345.968859 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -102.256 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1088.305221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.305221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.048816 (E_RNA) where: Base-Base interactions energy: -763.525 where: short stacking energy: -306.460 Base-Backbone interact. energy: -1.161 local terms energy: -331.363088 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -94.375 Dist. restrs. and SS energy: 7.744 (S_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: 470 Temperature: 1.250000 Total energy: -1066.530893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.530893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.211846 (E_RNA) where: Base-Base interactions energy: -769.210 where: short stacking energy: -291.542 Base-Backbone interact. energy: 0.283 local terms energy: -300.300800 where: bonds (distance) C4'-P energy: -64.550 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1061.759641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.759641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.679788 (E_RNA) where: Base-Base interactions energy: -769.173 where: short stacking energy: -299.071 Base-Backbone interact. energy: -0.321 local terms energy: -297.185440 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -87.171 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -990.506024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.506024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.170260 (E_RNA) where: Base-Base interactions energy: -728.169 where: short stacking energy: -286.597 Base-Backbone interact. energy: -1.013 local terms energy: -273.988462 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -74.444 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1295.295150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.295150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.746793 (E_RNA) where: Base-Base interactions energy: -909.558 where: short stacking energy: -392.592 Base-Backbone interact. energy: -1.608 local terms energy: -384.580639 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -121.042 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1262.554113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.554113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.962230 (E_RNA) where: Base-Base interactions energy: -882.695 where: short stacking energy: -364.952 Base-Backbone interact. energy: -1.284 local terms energy: -378.982752 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -69.731 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -108.767 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1240.487397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.487397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.291632 (E_RNA) where: Base-Base interactions energy: -880.467 where: short stacking energy: -362.176 Base-Backbone interact. energy: -1.037 local terms energy: -361.787631 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -109.724 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1202.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.372430 (E_RNA) where: Base-Base interactions energy: -859.385 where: short stacking energy: -356.651 Base-Backbone interact. energy: -0.375 local terms energy: -344.612459 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -102.670 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: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1198.624551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.624551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.287868 (E_RNA) where: Base-Base interactions energy: -846.985 where: short stacking energy: -353.885 Base-Backbone interact. energy: -0.551 local terms energy: -353.751664 where: bonds (distance) C4'-P energy: -60.499 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -102.745 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1162.827202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.827202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.494339 (E_RNA) where: Base-Base interactions energy: -842.552 where: short stacking energy: -332.565 Base-Backbone interact. energy: -1.611 local terms energy: -319.331119 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1107.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.998618 (E_RNA) where: Base-Base interactions energy: -799.457 where: short stacking energy: -311.106 Base-Backbone interact. energy: 0.466 local terms energy: -311.007718 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1082.823099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.823099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.633507 (E_RNA) where: Base-Base interactions energy: -769.009 where: short stacking energy: -313.823 Base-Backbone interact. energy: -2.161 local terms energy: -316.463354 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1062.549072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.549072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.252963 (E_RNA) where: Base-Base interactions energy: -752.761 where: short stacking energy: -285.894 Base-Backbone interact. energy: -0.614 local terms energy: -314.878325 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -90.559 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -957.130469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.130469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.512742 (E_RNA) where: Base-Base interactions energy: -708.894 where: short stacking energy: -258.247 Base-Backbone interact. energy: 2.351 local terms energy: -260.969441 where: bonds (distance) C4'-P energy: -62.608 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1301.544852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.544852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.525988 (E_RNA) where: Base-Base interactions energy: -911.545 where: short stacking energy: -381.225 Base-Backbone interact. energy: -0.973 local terms energy: -392.008409 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -58.334 tors. eta vs tors. theta energy: -114.903 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1260.548398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.548398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.458551 (E_RNA) where: Base-Base interactions energy: -889.496 where: short stacking energy: -375.385 Base-Backbone interact. energy: 0.871 local terms energy: -372.833310 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -112.512 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1235.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.199228 (E_RNA) where: Base-Base interactions energy: -881.829 where: short stacking energy: -381.352 Base-Backbone interact. energy: -1.245 local terms energy: -353.125423 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1236.747928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.747928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.605091 (E_RNA) where: Base-Base interactions energy: -863.754 where: short stacking energy: -360.928 Base-Backbone interact. energy: -0.567 local terms energy: -376.283714 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -69.085 flat angles C4'-P-C4' energy: -79.810 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -108.086 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1200.892754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.892754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.978020 (E_RNA) where: Base-Base interactions energy: -854.868 where: short stacking energy: -350.419 Base-Backbone interact. energy: 0.246 local terms energy: -347.356091 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -111.022 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1170.806888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.806888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.178608 (E_RNA) where: Base-Base interactions energy: -836.713 where: short stacking energy: -344.897 Base-Backbone interact. energy: 1.269 local terms energy: -335.734710 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -100.890 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1090.800298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.800298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.122276 (E_RNA) where: Base-Base interactions energy: -786.435 where: short stacking energy: -301.370 Base-Backbone interact. energy: -2.084 local terms energy: -309.602744 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1062.041247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.041247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.149998 (E_RNA) where: Base-Base interactions energy: -750.601 where: short stacking energy: -294.369 Base-Backbone interact. energy: -0.236 local terms energy: -314.313294 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1060.144541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.144541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.718232 (E_RNA) where: Base-Base interactions energy: -747.538 where: short stacking energy: -287.856 Base-Backbone interact. energy: -0.942 local terms energy: -317.238849 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -91.725 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -973.483327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.483327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.359563 (E_RNA) where: Base-Base interactions energy: -692.352 where: short stacking energy: -269.327 Base-Backbone interact. energy: -0.520 local terms energy: -291.487451 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 10.876 (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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1291.399967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.399967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.255765 (E_RNA) where: Base-Base interactions energy: -916.282 where: short stacking energy: -360.388 Base-Backbone interact. energy: -1.532 local terms energy: -376.441868 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -73.897 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -107.802 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1273.762363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.762363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.070778 (E_RNA) where: Base-Base interactions energy: -897.805 where: short stacking energy: -381.379 Base-Backbone interact. energy: -0.682 local terms energy: -376.583625 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -52.654 tors. eta vs tors. theta energy: -110.184 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1238.302565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.302565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.460140 (E_RNA) where: Base-Base interactions energy: -877.346 where: short stacking energy: -361.161 Base-Backbone interact. energy: -0.778 local terms energy: -360.336104 where: bonds (distance) C4'-P energy: -69.906 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -101.233 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1208.478228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.478228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.642990 (E_RNA) where: Base-Base interactions energy: -849.459 where: short stacking energy: -346.787 Base-Backbone interact. energy: -0.766 local terms energy: -359.417156 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -69.030 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -105.351 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1194.382403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.382403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.428197 (E_RNA) where: Base-Base interactions energy: -855.631 where: short stacking energy: -355.349 Base-Backbone interact. energy: -0.466 local terms energy: -339.330911 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -100.881 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1118.072671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.072671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.715019 (E_RNA) where: Base-Base interactions energy: -802.036 where: short stacking energy: -325.954 Base-Backbone interact. energy: 1.600 local terms energy: -326.279533 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -91.333 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1138.808782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.808782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.006927 (E_RNA) where: Base-Base interactions energy: -818.354 where: short stacking energy: -317.861 Base-Backbone interact. energy: 6.056 local terms energy: -329.708194 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -100.009 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1083.430444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.430444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.900047 (E_RNA) where: Base-Base interactions energy: -779.580 where: short stacking energy: -309.426 Base-Backbone interact. energy: 4.326 local terms energy: -313.645975 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1029.805286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.805286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.011491 (E_RNA) where: Base-Base interactions energy: -744.201 where: short stacking energy: -299.570 Base-Backbone interact. energy: -3.679 local terms energy: -287.131497 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -87.619 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -964.450757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.450757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.295037 (E_RNA) where: Base-Base interactions energy: -717.921 where: short stacking energy: -279.720 Base-Backbone interact. energy: -3.665 local terms energy: -250.708384 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: 7.844 (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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1308.175235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.175235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.158738 (E_RNA) where: Base-Base interactions energy: -928.445 where: short stacking energy: -391.226 Base-Backbone interact. energy: 0.020 local terms energy: -380.733495 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -112.236 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1279.267157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.267157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.081566 (E_RNA) where: Base-Base interactions energy: -890.586 where: short stacking energy: -380.142 Base-Backbone interact. energy: -0.641 local terms energy: -388.854982 where: bonds (distance) C4'-P energy: -71.821 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -60.423 tors. eta vs tors. theta energy: -115.599 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1248.548915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.548915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.062971 (E_RNA) where: Base-Base interactions energy: -872.011 where: short stacking energy: -365.542 Base-Backbone interact. energy: -2.253 local terms energy: -374.799230 where: bonds (distance) C4'-P energy: -72.320 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -81.781 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -108.584 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1234.853376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.853376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.683903 (E_RNA) where: Base-Base interactions energy: -881.890 where: short stacking energy: -363.421 Base-Backbone interact. energy: 2.137 local terms energy: -357.930529 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -103.512 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1146.190726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.190726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.893940 (E_RNA) where: Base-Base interactions energy: -830.053 where: short stacking energy: -319.692 Base-Backbone interact. energy: -1.248 local terms energy: -322.593265 where: bonds (distance) C4'-P energy: -63.656 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -87.257 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1166.888225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.888225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.527627 (E_RNA) where: Base-Base interactions energy: -853.690 where: short stacking energy: -346.340 Base-Backbone interact. energy: -0.942 local terms energy: -312.895518 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -101.329 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1149.040064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.040064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.223243 (E_RNA) where: Base-Base interactions energy: -831.824 where: short stacking energy: -327.826 Base-Backbone interact. energy: -0.708 local terms energy: -318.691029 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -101.509 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1065.669568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.669568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.487524 (E_RNA) where: Base-Base interactions energy: -771.889 where: short stacking energy: -295.819 Base-Backbone interact. energy: 4.800 local terms energy: -302.398132 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -80.179 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1042.824391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.824391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.278195 (E_RNA) where: Base-Base interactions energy: -767.319 where: short stacking energy: -306.649 Base-Backbone interact. energy: -0.584 local terms energy: -278.375021 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1013.799706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.799706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.670627 (E_RNA) where: Base-Base interactions energy: -733.239 where: short stacking energy: -281.318 Base-Backbone interact. energy: 2.870 local terms energy: -293.301913 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -82.859 Dist. restrs. and SS energy: 9.871 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1308.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.303486 (E_RNA) where: Base-Base interactions energy: -929.658 where: short stacking energy: -390.354 Base-Backbone interact. energy: -0.854 local terms energy: -380.790808 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -68.814 flat angles C4'-P-C4' energy: -84.186 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -111.962 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1270.074613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.074613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.877137 (E_RNA) where: Base-Base interactions energy: -892.490 where: short stacking energy: -367.172 Base-Backbone interact. energy: -1.934 local terms energy: -376.453444 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -112.240 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1240.601045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.601045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.815281 (E_RNA) where: Base-Base interactions energy: -869.802 where: short stacking energy: -368.576 Base-Backbone interact. energy: -0.687 local terms energy: -371.326515 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -77.314 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -108.549 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1224.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.004435 (E_RNA) where: Base-Base interactions energy: -875.043 where: short stacking energy: -348.148 Base-Backbone interact. energy: -1.000 local terms energy: -351.961070 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -110.615 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1147.944092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.944092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.071215 (E_RNA) where: Base-Base interactions energy: -833.472 where: short stacking energy: -324.562 Base-Backbone interact. energy: -1.260 local terms energy: -317.339190 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -73.258 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1169.956772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.956772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.368319 (E_RNA) where: Base-Base interactions energy: -832.494 where: short stacking energy: -328.928 Base-Backbone interact. energy: -0.910 local terms energy: -338.964467 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -67.205 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -102.133 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1150.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.949220 (E_RNA) where: Base-Base interactions energy: -825.325 where: short stacking energy: -341.524 Base-Backbone interact. energy: 1.301 local terms energy: -327.925355 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -97.249 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1065.433294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.433294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.050692 (E_RNA) where: Base-Base interactions energy: -771.330 where: short stacking energy: -300.154 Base-Backbone interact. energy: -1.594 local terms energy: -300.126633 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1026.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.216155 (E_RNA) where: Base-Base interactions energy: -742.515 where: short stacking energy: -292.151 Base-Backbone interact. energy: 0.945 local terms energy: -289.646605 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -83.118 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: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1021.094991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.094991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.586708 (E_RNA) where: Base-Base interactions energy: -730.131 where: short stacking energy: -280.407 Base-Backbone interact. energy: -0.836 local terms energy: -293.620043 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -80.406 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1287.872456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.872456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.602489 (E_RNA) where: Base-Base interactions energy: -902.993 where: short stacking energy: -365.999 Base-Backbone interact. energy: 0.423 local terms energy: -389.032314 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -77.226 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -106.736 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1263.167434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.167434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.064584 (E_RNA) where: Base-Base interactions energy: -905.032 where: short stacking energy: -372.716 Base-Backbone interact. energy: -0.419 local terms energy: -360.613552 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -101.005 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1232.620738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.620738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.297678 (E_RNA) where: Base-Base interactions energy: -872.924 where: short stacking energy: -358.453 Base-Backbone interact. energy: -0.655 local terms energy: -359.718322 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -75.115 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -99.324 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1226.794404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.794404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.499753 (E_RNA) where: Base-Base interactions energy: -856.265 where: short stacking energy: -354.114 Base-Backbone interact. energy: -2.430 local terms energy: -368.805086 where: bonds (distance) C4'-P energy: -73.713 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -112.295 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1201.338463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.338463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.230117 (E_RNA) where: Base-Base interactions energy: -849.766 where: short stacking energy: -348.187 Base-Backbone interact. energy: -0.904 local terms energy: -354.561024 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -69.489 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -104.221 Dist. restrs. and SS energy: 3.892 (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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1110.210093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.210093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.422010 (E_RNA) where: Base-Base interactions energy: -795.786 where: short stacking energy: -325.133 Base-Backbone interact. energy: -0.741 local terms energy: -318.895531 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -97.295 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1175.884009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.884009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.777493 (E_RNA) where: Base-Base interactions energy: -845.986 where: short stacking energy: -354.601 Base-Backbone interact. energy: -0.253 local terms energy: -330.538687 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -97.899 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1095.236303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.236303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.873251 (E_RNA) where: Base-Base interactions energy: -777.664 where: short stacking energy: -311.195 Base-Backbone interact. energy: -3.847 local terms energy: -319.361950 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -91.789 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1036.831239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.831239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.943805 (E_RNA) where: Base-Base interactions energy: -751.685 where: short stacking energy: -281.354 Base-Backbone interact. energy: 4.700 local terms energy: -295.972256 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -78.850 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -983.399497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.399497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.437915 (E_RNA) where: Base-Base interactions energy: -720.977 where: short stacking energy: -269.826 Base-Backbone interact. energy: -0.431 local terms energy: -267.030311 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1316.659718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.659718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.161099 (E_RNA) where: Base-Base interactions energy: -941.195 where: short stacking energy: -392.415 Base-Backbone interact. energy: 2.038 local terms energy: -382.004083 where: bonds (distance) C4'-P energy: -67.186 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -80.823 flat angles P-C4'-P energy: -59.823 tors. eta vs tors. theta energy: -113.317 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1263.704746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.704746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.154867 (E_RNA) where: Base-Base interactions energy: -901.308 where: short stacking energy: -375.397 Base-Backbone interact. energy: -0.611 local terms energy: -364.236230 where: bonds (distance) C4'-P energy: -73.574 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -104.843 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1236.913556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.913556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.897206 (E_RNA) where: Base-Base interactions energy: -885.096 where: short stacking energy: -363.885 Base-Backbone interact. energy: -1.498 local terms energy: -353.302885 where: bonds (distance) C4'-P energy: -61.864 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -72.255 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -102.120 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1226.267144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.267144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.385158 (E_RNA) where: Base-Base interactions energy: -855.906 where: short stacking energy: -362.060 Base-Backbone interact. energy: -0.613 local terms energy: -370.865874 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -82.466 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -113.341 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1185.400467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.400467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.459832 (E_RNA) where: Base-Base interactions energy: -844.657 where: short stacking energy: -328.159 Base-Backbone interact. energy: -0.946 local terms energy: -342.856775 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -99.112 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1167.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.673380 (E_RNA) where: Base-Base interactions energy: -845.438 where: short stacking energy: -351.372 Base-Backbone interact. energy: -0.843 local terms energy: -322.392173 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -95.935 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1107.797438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.797438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.828365 (E_RNA) where: Base-Base interactions energy: -793.995 where: short stacking energy: -292.340 Base-Backbone interact. energy: -0.559 local terms energy: -316.274400 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -70.576 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -87.907 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1044.580556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.580556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.544778 (E_RNA) where: Base-Base interactions energy: -767.304 where: short stacking energy: -279.316 Base-Backbone interact. energy: 0.378 local terms energy: -278.618994 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1009.345681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.345681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.122958 (E_RNA) where: Base-Base interactions energy: -748.788 where: short stacking energy: -283.675 Base-Backbone interact. energy: 0.603 local terms energy: -271.987987 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -980.146670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.146670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.111395 (E_RNA) where: Base-Base interactions energy: -709.120 where: short stacking energy: -281.513 Base-Backbone interact. energy: -2.853 local terms energy: -276.138951 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1311.060866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.060866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.274960 (E_RNA) where: Base-Base interactions energy: -922.956 where: short stacking energy: -390.902 Base-Backbone interact. energy: -0.549 local terms energy: -389.770391 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -114.066 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1272.649889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.649889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.675778 (E_RNA) where: Base-Base interactions energy: -910.119 where: short stacking energy: -360.974 Base-Backbone interact. energy: -1.053 local terms energy: -365.503407 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -105.171 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1260.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.831991 (E_RNA) where: Base-Base interactions energy: -887.182 where: short stacking energy: -367.391 Base-Backbone interact. energy: -0.063 local terms energy: -373.586394 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -110.260 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: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1224.367652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.367652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.377348 (E_RNA) where: Base-Base interactions energy: -871.290 where: short stacking energy: -343.657 Base-Backbone interact. energy: 0.001 local terms energy: -355.088436 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -100.408 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1196.666900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.666900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.047071 (E_RNA) where: Base-Base interactions energy: -836.506 where: short stacking energy: -351.100 Base-Backbone interact. energy: -2.030 local terms energy: -360.511252 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -105.840 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1150.824140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.824140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.099673 (E_RNA) where: Base-Base interactions energy: -819.172 where: short stacking energy: -324.600 Base-Backbone interact. energy: -1.499 local terms energy: -333.428552 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -72.828 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -98.239 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1076.528550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.528550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.978302 (E_RNA) where: Base-Base interactions energy: -783.289 where: short stacking energy: -292.027 Base-Backbone interact. energy: 1.693 local terms energy: -299.382190 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 4.450 (S_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: -1041.298994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.298994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.122724 (E_RNA) where: Base-Base interactions energy: -749.705 where: short stacking energy: -290.843 Base-Backbone interact. energy: -1.356 local terms energy: -297.061406 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: 6.824 (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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1022.235740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.432431 (E_RNA) where: Base-Base interactions energy: -743.616 where: short stacking energy: -293.342 Base-Backbone interact. energy: 1.330 local terms energy: -285.844879 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1003.251438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.251438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.450859 (E_RNA) where: Base-Base interactions energy: -715.095 where: short stacking energy: -271.058 Base-Backbone interact. energy: -2.819 local terms energy: -289.537073 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -82.102 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1308.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.794215 (E_RNA) where: Base-Base interactions energy: -938.739 where: short stacking energy: -392.337 Base-Backbone interact. energy: -1.058 local terms energy: -372.996723 where: bonds (distance) C4'-P energy: -68.568 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -116.190 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1251.867245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.867245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.124085 (E_RNA) where: Base-Base interactions energy: -907.713 where: short stacking energy: -373.583 Base-Backbone interact. energy: -0.109 local terms energy: -348.301697 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -73.936 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -101.409 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1228.393104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.393104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.584799 (E_RNA) where: Base-Base interactions energy: -861.909 where: short stacking energy: -365.823 Base-Backbone interact. energy: -1.628 local terms energy: -366.048086 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -107.749 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: 479 Temperature: 1.050000 Total energy: -1233.222962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.222962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.827854 (E_RNA) where: Base-Base interactions energy: -873.215 where: short stacking energy: -351.694 Base-Backbone interact. energy: -0.816 local terms energy: -360.796326 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -96.863 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: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1201.403411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.403411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.511030 (E_RNA) where: Base-Base interactions energy: -843.064 where: short stacking energy: -348.313 Base-Backbone interact. energy: -1.205 local terms energy: -358.242396 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -77.203 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -105.758 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1160.654598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.654598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.393107 (E_RNA) where: Base-Base interactions energy: -809.869 where: short stacking energy: -334.034 Base-Backbone interact. energy: -0.552 local terms energy: -350.972504 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -55.584 tors. eta vs tors. theta energy: -100.629 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1104.159788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.159788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.712594 (E_RNA) where: Base-Base interactions energy: -804.098 where: short stacking energy: -315.449 Base-Backbone interact. energy: -2.102 local terms energy: -306.512739 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -68.981 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -87.734 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1057.994927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.994927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.037950 (E_RNA) where: Base-Base interactions energy: -753.857 where: short stacking energy: -301.241 Base-Backbone interact. energy: -2.407 local terms energy: -307.773736 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -84.283 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1036.204499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.204499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.681528 (E_RNA) where: Base-Base interactions energy: -760.606 where: short stacking energy: -291.056 Base-Backbone interact. energy: -1.598 local terms energy: -284.476885 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -996.194534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.194534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.412587 (E_RNA) where: Base-Base interactions energy: -737.816 where: short stacking energy: -298.854 Base-Backbone interact. energy: 9.505 local terms energy: -272.101406 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1285.338383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.338383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.815605 (E_RNA) where: Base-Base interactions energy: -898.286 where: short stacking energy: -385.371 Base-Backbone interact. energy: -0.981 local terms energy: -388.548621 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -70.981 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -114.373 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1242.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.274739 (E_RNA) where: Base-Base interactions energy: -873.773 where: short stacking energy: -363.975 Base-Backbone interact. energy: -1.261 local terms energy: -369.240909 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -74.774 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -105.469 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1242.469443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.469443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.611621 (E_RNA) where: Base-Base interactions energy: -881.209 where: short stacking energy: -369.569 Base-Backbone interact. energy: -1.048 local terms energy: -361.353952 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -107.257 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1202.909931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.909931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.228955 (E_RNA) where: Base-Base interactions energy: -860.355 where: short stacking energy: -329.811 Base-Backbone interact. energy: -0.833 local terms energy: -344.041057 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -94.909 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1187.483981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.483981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.981247 (E_RNA) where: Base-Base interactions energy: -838.768 where: short stacking energy: -339.276 Base-Backbone interact. energy: -0.129 local terms energy: -351.085067 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -106.507 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1181.902710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.902710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.385446 (E_RNA) where: Base-Base interactions energy: -849.502 where: short stacking energy: -353.143 Base-Backbone interact. energy: -0.853 local terms energy: -332.030506 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -103.034 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1109.323958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.323958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.584086 (E_RNA) where: Base-Base interactions energy: -812.090 where: short stacking energy: -308.172 Base-Backbone interact. energy: 1.388 local terms energy: -303.881987 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1058.174227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.174227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.948899 (E_RNA) where: Base-Base interactions energy: -766.703 where: short stacking energy: -293.582 Base-Backbone interact. energy: 5.499 local terms energy: -303.744594 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -82.006 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: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1033.579552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.579552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.932659 (E_RNA) where: Base-Base interactions energy: -736.373 where: short stacking energy: -283.556 Base-Backbone interact. energy: 4.290 local terms energy: -305.849214 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -77.640 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -986.239295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.239295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.094441 (E_RNA) where: Base-Base interactions energy: -737.516 where: short stacking energy: -300.083 Base-Backbone interact. energy: 1.541 local terms energy: -255.120199 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -76.633 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1284.075860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.075860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.805691 (E_RNA) where: Base-Base interactions energy: -915.551 where: short stacking energy: -377.455 Base-Backbone interact. energy: -1.202 local terms energy: -371.052763 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -51.144 tors. eta vs tors. theta energy: -108.586 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1259.664867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.664867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.473595 (E_RNA) where: Base-Base interactions energy: -872.923 where: short stacking energy: -370.605 Base-Backbone interact. energy: -0.033 local terms energy: -387.517012 where: bonds (distance) C4'-P energy: -74.176 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -113.130 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: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1236.100137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.100137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.544696 (E_RNA) where: Base-Base interactions energy: -864.681 where: short stacking energy: -357.662 Base-Backbone interact. energy: -0.346 local terms energy: -375.517462 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -84.026 flat angles P-C4'-P energy: -59.946 tors. eta vs tors. theta energy: -106.197 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: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1196.676551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.676551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.149548 (E_RNA) where: Base-Base interactions energy: -836.718 where: short stacking energy: -331.680 Base-Backbone interact. energy: -1.039 local terms energy: -363.392254 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -76.591 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -100.388 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1186.162783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.162783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.818190 (E_RNA) where: Base-Base interactions energy: -833.454 where: short stacking energy: -343.968 Base-Backbone interact. energy: -0.327 local terms energy: -353.036519 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -79.333 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -107.355 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1159.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.711251 (E_RNA) where: Base-Base interactions energy: -817.077 where: short stacking energy: -330.000 Base-Backbone interact. energy: -1.127 local terms energy: -341.507034 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -69.808 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -98.401 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1074.278547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.278547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.886107 (E_RNA) where: Base-Base interactions energy: -780.950 where: short stacking energy: -299.979 Base-Backbone interact. energy: 3.766 local terms energy: -301.702200 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1033.411150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.411150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.860978 (E_RNA) where: Base-Base interactions energy: -769.017 where: short stacking energy: -303.316 Base-Backbone interact. energy: 0.098 local terms energy: -268.941949 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1054.140382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.140382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.885199 (E_RNA) where: Base-Base interactions energy: -769.276 where: short stacking energy: -297.835 Base-Backbone interact. energy: -0.190 local terms energy: -290.418999 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -84.309 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -991.731755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.731755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.177866 (E_RNA) where: Base-Base interactions energy: -728.399 where: short stacking energy: -286.115 Base-Backbone interact. energy: 0.679 local terms energy: -270.457285 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: 6.446 (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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1266.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.308120 (E_RNA) where: Base-Base interactions energy: -902.151 where: short stacking energy: -377.021 Base-Backbone interact. energy: -0.837 local terms energy: -366.319578 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -73.691 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -103.863 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1273.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.778170 (E_RNA) where: Base-Base interactions energy: -890.059 where: short stacking energy: -373.755 Base-Backbone interact. energy: -1.636 local terms energy: -383.083766 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -114.672 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1246.565917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.565917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.060886 (E_RNA) where: Base-Base interactions energy: -899.584 where: short stacking energy: -366.335 Base-Backbone interact. energy: 2.978 local terms energy: -353.454748 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -110.476 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1210.956528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.956528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.587712 (E_RNA) where: Base-Base interactions energy: -868.347 where: short stacking energy: -354.797 Base-Backbone interact. energy: -2.843 local terms energy: -344.398010 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -105.331 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1218.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.983320 (E_RNA) where: Base-Base interactions energy: -864.706 where: short stacking energy: -354.977 Base-Backbone interact. energy: -1.720 local terms energy: -354.557202 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -103.107 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1187.342615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.342615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.162259 (E_RNA) where: Base-Base interactions energy: -830.871 where: short stacking energy: -332.928 Base-Backbone interact. energy: -0.355 local terms energy: -356.936873 where: bonds (distance) C4'-P energy: -63.977 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1123.248441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.248441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.364287 (E_RNA) where: Base-Base interactions energy: -789.660 where: short stacking energy: -324.349 Base-Backbone interact. energy: 2.885 local terms energy: -339.588895 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -66.768 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -98.030 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1057.451970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.451970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.765105 (E_RNA) where: Base-Base interactions energy: -774.655 where: short stacking energy: -291.523 Base-Backbone interact. energy: -0.267 local terms energy: -289.842584 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1042.736269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.736269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.904743 (E_RNA) where: Base-Base interactions energy: -764.232 where: short stacking energy: -285.914 Base-Backbone interact. energy: 0.179 local terms energy: -283.851495 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -78.975 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1022.080814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.080814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.117369 (E_RNA) where: Base-Base interactions energy: -747.781 where: short stacking energy: -287.616 Base-Backbone interact. energy: -2.137 local terms energy: -279.199449 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -74.667 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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1262.362452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.362452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.878868 (E_RNA) where: Base-Base interactions energy: -900.545 where: short stacking energy: -349.591 Base-Backbone interact. energy: -1.522 local terms energy: -362.812198 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -103.765 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1259.378359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.378359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.927420 (E_RNA) where: Base-Base interactions energy: -898.646 where: short stacking energy: -368.573 Base-Backbone interact. energy: -1.524 local terms energy: -361.757692 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -112.430 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1260.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.304808 (E_RNA) where: Base-Base interactions energy: -889.181 where: short stacking energy: -383.552 Base-Backbone interact. energy: -0.844 local terms energy: -370.280073 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -116.137 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1204.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.860850 (E_RNA) where: Base-Base interactions energy: -860.292 where: short stacking energy: -356.119 Base-Backbone interact. energy: 0.907 local terms energy: -349.475358 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -53.122 tors. eta vs tors. theta energy: -107.919 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1202.618017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.618017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.682919 (E_RNA) where: Base-Base interactions energy: -878.765 where: short stacking energy: -373.172 Base-Backbone interact. energy: -0.900 local terms energy: -326.018360 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -107.663 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: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1162.749704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.749704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.991970 (E_RNA) where: Base-Base interactions energy: -839.389 where: short stacking energy: -331.986 Base-Backbone interact. energy: -0.450 local terms energy: -324.153138 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -98.548 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1099.701986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.701986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.378933 (E_RNA) where: Base-Base interactions energy: -791.193 where: short stacking energy: -311.652 Base-Backbone interact. energy: -1.335 local terms energy: -312.850951 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -90.474 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1084.040847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.040847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.298404 (E_RNA) where: Base-Base interactions energy: -801.361 where: short stacking energy: -307.446 Base-Backbone interact. energy: 0.801 local terms energy: -285.738237 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -81.535 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: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1042.721223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.721223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.407293 (E_RNA) where: Base-Base interactions energy: -739.207 where: short stacking energy: -274.714 Base-Backbone interact. energy: 1.068 local terms energy: -311.268078 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -67.076 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1006.193152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.193152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.797858 (E_RNA) where: Base-Base interactions energy: -726.724 where: short stacking energy: -288.300 Base-Backbone interact. energy: 3.771 local terms energy: -286.844693 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: 3.605 (S_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: 484 Temperature: 0.900000 Total energy: -1291.487325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.487325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.482064 (E_RNA) where: Base-Base interactions energy: -909.419 where: short stacking energy: -369.413 Base-Backbone interact. energy: -0.774 local terms energy: -383.289103 where: bonds (distance) C4'-P energy: -72.491 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -112.508 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1275.239845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.239845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.846899 (E_RNA) where: Base-Base interactions energy: -883.713 where: short stacking energy: -381.020 Base-Backbone interact. energy: -1.715 local terms energy: -390.419135 where: bonds (distance) C4'-P energy: -71.440 bonds (distance) P-C4' energy: -68.610 flat angles C4'-P-C4' energy: -82.387 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -114.093 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1256.733807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.733807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.086488 (E_RNA) where: Base-Base interactions energy: -887.908 where: short stacking energy: -381.782 Base-Backbone interact. energy: -0.619 local terms energy: -368.559143 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -113.836 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1227.994400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.994400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.601904 (E_RNA) where: Base-Base interactions energy: -895.115 where: short stacking energy: -374.031 Base-Backbone interact. energy: -0.444 local terms energy: -335.042910 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -108.543 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1191.584486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.584486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.519383 (E_RNA) where: Base-Base interactions energy: -849.011 where: short stacking energy: -350.430 Base-Backbone interact. energy: -0.386 local terms energy: -343.122202 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -102.101 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1177.121667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.121667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.564015 (E_RNA) where: Base-Base interactions energy: -867.621 where: short stacking energy: -347.744 Base-Backbone interact. energy: -1.272 local terms energy: -312.670965 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -65.952 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1082.118846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.118846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.595439 (E_RNA) where: Base-Base interactions energy: -769.347 where: short stacking energy: -281.402 Base-Backbone interact. energy: 0.398 local terms energy: -316.646991 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -88.018 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1078.052738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.052738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.308609 (E_RNA) where: Base-Base interactions energy: -782.000 where: short stacking energy: -312.662 Base-Backbone interact. energy: -1.496 local terms energy: -301.812813 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1036.630846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.630846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.290340 (E_RNA) where: Base-Base interactions energy: -746.325 where: short stacking energy: -308.335 Base-Backbone interact. energy: -0.589 local terms energy: -294.377056 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -88.728 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -996.550816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.550816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.163309 (E_RNA) where: Base-Base interactions energy: -717.637 where: short stacking energy: -288.393 Base-Backbone interact. energy: 0.160 local terms energy: -283.686200 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1296.332524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.332524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.795179 (E_RNA) where: Base-Base interactions energy: -901.944 where: short stacking energy: -381.103 Base-Backbone interact. energy: -2.914 local terms energy: -393.937715 where: bonds (distance) C4'-P energy: -72.909 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -85.156 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -110.518 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1284.127513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.127513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.549601 (E_RNA) where: Base-Base interactions energy: -913.876 where: short stacking energy: -385.633 Base-Backbone interact. energy: -0.119 local terms energy: -370.554564 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -111.411 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1254.641570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.641570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.715659 (E_RNA) where: Base-Base interactions energy: -880.515 where: short stacking energy: -374.700 Base-Backbone interact. energy: -0.334 local terms energy: -374.867185 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -77.234 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -108.399 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1190.836349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.836349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.960302 (E_RNA) where: Base-Base interactions energy: -846.709 where: short stacking energy: -347.350 Base-Backbone interact. energy: -1.371 local terms energy: -345.027655 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1170.026341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.026341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.863795 (E_RNA) where: Base-Base interactions energy: -842.094 where: short stacking energy: -353.061 Base-Backbone interact. energy: 0.270 local terms energy: -329.040500 where: bonds (distance) C4'-P energy: -68.696 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -103.083 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1145.625910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.625910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.545400 (E_RNA) where: Base-Base interactions energy: -823.660 where: short stacking energy: -324.455 Base-Backbone interact. energy: -0.476 local terms energy: -325.409670 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -93.674 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1073.905348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.905348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.624560 (E_RNA) where: Base-Base interactions energy: -794.099 where: short stacking energy: -311.168 Base-Backbone interact. energy: 3.723 local terms energy: -287.248487 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -77.729 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1077.029734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.029734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.376010 (E_RNA) where: Base-Base interactions energy: -776.357 where: short stacking energy: -309.332 Base-Backbone interact. energy: -1.398 local terms energy: -303.620802 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -83.632 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1025.108464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.108464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.285734 (E_RNA) where: Base-Base interactions energy: -731.782 where: short stacking energy: -280.022 Base-Backbone interact. energy: -0.849 local terms energy: -301.654005 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -80.113 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -984.620909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.620909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.688269 (E_RNA) where: Base-Base interactions energy: -706.096 where: short stacking energy: -290.140 Base-Backbone interact. energy: 9.183 local terms energy: -302.775225 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: 15.067 (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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1297.734141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.734141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.907870 (E_RNA) where: Base-Base interactions energy: -913.061 where: short stacking energy: -379.172 Base-Backbone interact. energy: -0.854 local terms energy: -384.993319 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -84.193 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -108.395 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1279.921458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.921458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.079678 (E_RNA) where: Base-Base interactions energy: -901.936 where: short stacking energy: -366.608 Base-Backbone interact. energy: -1.094 local terms energy: -380.049197 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -78.819 flat angles P-C4'-P energy: -59.782 tors. eta vs tors. theta energy: -106.509 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1227.266097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.266097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.644753 (E_RNA) where: Base-Base interactions energy: -880.912 where: short stacking energy: -352.751 Base-Backbone interact. energy: -0.700 local terms energy: -348.032462 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -102.367 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1229.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.915842 (E_RNA) where: Base-Base interactions energy: -873.292 where: short stacking energy: -377.626 Base-Backbone interact. energy: -0.760 local terms energy: -356.863748 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -55.888 tors. eta vs tors. theta energy: -111.128 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1177.295818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.295818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.488601 (E_RNA) where: Base-Base interactions energy: -833.753 where: short stacking energy: -342.888 Base-Backbone interact. energy: -0.722 local terms energy: -346.013469 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -67.935 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -101.073 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1165.865917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.865917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.706969 (E_RNA) where: Base-Base interactions energy: -835.933 where: short stacking energy: -346.499 Base-Backbone interact. energy: 1.550 local terms energy: -332.324100 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1083.123401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.123401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.023266 (E_RNA) where: Base-Base interactions energy: -785.696 where: short stacking energy: -308.527 Base-Backbone interact. energy: 0.276 local terms energy: -301.679785 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -84.238 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1049.819618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.706736 (E_RNA) where: Base-Base interactions energy: -748.309 where: short stacking energy: -290.338 Base-Backbone interact. energy: -0.307 local terms energy: -308.595494 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1028.388201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.388201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.859137 (E_RNA) where: Base-Base interactions energy: -742.388 where: short stacking energy: -298.752 Base-Backbone interact. energy: -1.119 local terms energy: -293.352108 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -979.117083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.117083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.671454 (E_RNA) where: Base-Base interactions energy: -704.815 where: short stacking energy: -290.627 Base-Backbone interact. energy: 2.082 local terms energy: -283.938146 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -82.495 Dist. restrs. and SS energy: 7.554 (S_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: 487 Temperature: 0.900000 Total energy: -1283.586839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.586839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.543001 (E_RNA) where: Base-Base interactions energy: -906.448 where: short stacking energy: -383.960 Base-Backbone interact. energy: -0.582 local terms energy: -377.513131 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -81.719 flat angles P-C4'-P energy: -57.441 tors. eta vs tors. theta energy: -110.378 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1289.345678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.345678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.722842 (E_RNA) where: Base-Base interactions energy: -913.210 where: short stacking energy: -384.436 Base-Backbone interact. energy: -0.656 local terms energy: -377.856969 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -73.054 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -111.455 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: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1214.834349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.834349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.895249 (E_RNA) where: Base-Base interactions energy: -878.552 where: short stacking energy: -355.417 Base-Backbone interact. energy: -0.936 local terms energy: -338.407318 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -71.387 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -103.391 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: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1235.382486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.382486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.669608 (E_RNA) where: Base-Base interactions energy: -871.754 where: short stacking energy: -371.665 Base-Backbone interact. energy: -0.869 local terms energy: -364.046042 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -113.256 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1173.638811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.638811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.497846 (E_RNA) where: Base-Base interactions energy: -840.426 where: short stacking energy: -352.625 Base-Backbone interact. energy: -1.125 local terms energy: -332.946840 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -100.848 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1193.365012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.365012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.886819 (E_RNA) where: Base-Base interactions energy: -837.329 where: short stacking energy: -339.566 Base-Backbone interact. energy: -1.395 local terms energy: -357.163097 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -103.148 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1063.860754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.860754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.269485 (E_RNA) where: Base-Base interactions energy: -769.216 where: short stacking energy: -293.075 Base-Backbone interact. energy: 8.669 local terms energy: -309.173269 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -80.921 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1033.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.819845 (E_RNA) where: Base-Base interactions energy: -737.371 where: short stacking energy: -288.878 Base-Backbone interact. energy: -1.221 local terms energy: -300.227855 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -971.127543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.127543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.225472 (E_RNA) where: Base-Base interactions energy: -718.199 where: short stacking energy: -277.140 Base-Backbone interact. energy: -0.082 local terms energy: -256.943810 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1001.225754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.225754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.045040 (E_RNA) where: Base-Base interactions energy: -709.716 where: short stacking energy: -273.085 Base-Backbone interact. energy: -1.176 local terms energy: -293.152622 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -81.985 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1298.683396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.683396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.523335 (E_RNA) where: Base-Base interactions energy: -930.751 where: short stacking energy: -386.112 Base-Backbone interact. energy: -1.653 local terms energy: -370.119274 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -70.813 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -108.041 Dist. restrs. and SS energy: 3.840 (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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1263.169082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.169082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.168346 (E_RNA) where: Base-Base interactions energy: -882.514 where: short stacking energy: -373.475 Base-Backbone interact. energy: -0.564 local terms energy: -381.090152 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -81.417 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -117.358 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1233.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.848140 (E_RNA) where: Base-Base interactions energy: -857.059 where: short stacking energy: -354.271 Base-Backbone interact. energy: -1.827 local terms energy: -375.962442 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -72.825 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -99.011 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: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1189.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.614449 (E_RNA) where: Base-Base interactions energy: -839.695 where: short stacking energy: -345.701 Base-Backbone interact. energy: -0.275 local terms energy: -349.644479 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -99.112 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1200.836960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.836960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.662115 (E_RNA) where: Base-Base interactions energy: -852.136 where: short stacking energy: -340.451 Base-Backbone interact. energy: 0.672 local terms energy: -352.197915 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -102.384 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1165.274766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.274766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.663660 (E_RNA) where: Base-Base interactions energy: -832.907 where: short stacking energy: -343.574 Base-Backbone interact. energy: -0.357 local terms energy: -332.399852 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -68.198 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -102.459 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1092.742499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.742499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.151641 (E_RNA) where: Base-Base interactions energy: -782.453 where: short stacking energy: -307.030 Base-Backbone interact. energy: -1.467 local terms energy: -317.334132 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -74.599 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -90.265 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1052.281937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.281937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.645429 (E_RNA) where: Base-Base interactions energy: -753.889 where: short stacking energy: -296.595 Base-Backbone interact. energy: 1.602 local terms energy: -301.358146 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1036.111508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.111508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.976716 (E_RNA) where: Base-Base interactions energy: -753.774 where: short stacking energy: -303.177 Base-Backbone interact. energy: 6.007 local terms energy: -291.209716 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -82.574 Dist. restrs. and SS energy: 2.865 (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: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1003.332308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.332308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.216919 (E_RNA) where: Base-Base interactions energy: -721.504 where: short stacking energy: -258.672 Base-Backbone interact. energy: -0.822 local terms energy: -284.890547 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1288.268201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.268201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.208842 (E_RNA) where: Base-Base interactions energy: -903.373 where: short stacking energy: -379.434 Base-Backbone interact. energy: -1.024 local terms energy: -386.811196 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -113.859 Dist. restrs. and SS energy: 2.941 (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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1271.561163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.561163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.155175 (E_RNA) where: Base-Base interactions energy: -897.576 where: short stacking energy: -383.421 Base-Backbone interact. energy: -0.210 local terms energy: -374.369174 where: bonds (distance) C4'-P energy: -69.587 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -110.454 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1243.228995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.228995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.316669 (E_RNA) where: Base-Base interactions energy: -865.980 where: short stacking energy: -370.437 Base-Backbone interact. energy: -1.273 local terms energy: -377.063662 where: bonds (distance) C4'-P energy: -70.372 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -109.519 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1201.175560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.175560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.780999 (E_RNA) where: Base-Base interactions energy: -846.866 where: short stacking energy: -344.724 Base-Backbone interact. energy: -0.415 local terms energy: -356.499903 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -102.128 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1166.487965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.487965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.717589 (E_RNA) where: Base-Base interactions energy: -837.775 where: short stacking energy: -347.268 Base-Backbone interact. energy: -1.165 local terms energy: -328.777899 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -99.335 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1138.540971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.540971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.114980 (E_RNA) where: Base-Base interactions energy: -823.411 where: short stacking energy: -332.826 Base-Backbone interact. energy: -1.203 local terms energy: -314.501595 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1087.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.622930 (E_RNA) where: Base-Base interactions energy: -778.224 where: short stacking energy: -318.296 Base-Backbone interact. energy: -1.228 local terms energy: -313.449588 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -90.525 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1044.893516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.683736 (E_RNA) where: Base-Base interactions energy: -742.059 where: short stacking energy: -309.359 Base-Backbone interact. energy: -1.003 local terms energy: -307.621039 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -90.134 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1037.446157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.446157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.651364 (E_RNA) where: Base-Base interactions energy: -757.264 where: short stacking energy: -302.105 Base-Backbone interact. energy: 1.137 local terms energy: -287.524647 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -88.354 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -990.989365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.989365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.636208 (E_RNA) where: Base-Base interactions energy: -736.363 where: short stacking energy: -289.754 Base-Backbone interact. energy: -0.552 local terms energy: -257.721708 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1283.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.155752 (E_RNA) where: Base-Base interactions energy: -888.718 where: short stacking energy: -380.300 Base-Backbone interact. energy: 0.118 local terms energy: -395.556431 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -71.916 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -112.111 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1283.194719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.194719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.994281 (E_RNA) where: Base-Base interactions energy: -912.519 where: short stacking energy: -377.904 Base-Backbone interact. energy: -2.280 local terms energy: -369.195587 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -110.365 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1243.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.961174 (E_RNA) where: Base-Base interactions energy: -869.633 where: short stacking energy: -369.178 Base-Backbone interact. energy: -0.338 local terms energy: -373.989523 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -108.103 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1219.922960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.922960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.122276 (E_RNA) where: Base-Base interactions energy: -879.433 where: short stacking energy: -356.047 Base-Backbone interact. energy: -0.202 local terms energy: -343.487634 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -98.006 Dist. restrs. and SS energy: 3.199 (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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1160.391499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.391499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.609259 (E_RNA) where: Base-Base interactions energy: -823.256 where: short stacking energy: -339.300 Base-Backbone interact. energy: -1.066 local terms energy: -337.287199 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -50.994 tors. eta vs tors. theta energy: -99.232 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: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1183.548735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.548735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.859810 (E_RNA) where: Base-Base interactions energy: -833.273 where: short stacking energy: -323.356 Base-Backbone interact. energy: -0.775 local terms energy: -352.812172 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -100.018 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: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1094.717313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.717313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.381075 (E_RNA) where: Base-Base interactions energy: -795.403 where: short stacking energy: -299.033 Base-Backbone interact. energy: 5.129 local terms energy: -309.106980 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -65.381 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1045.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.601880 (E_RNA) where: Base-Base interactions energy: -755.316 where: short stacking energy: -312.466 Base-Backbone interact. energy: 1.957 local terms energy: -299.243013 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -85.057 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1021.192861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.192861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.966654 (E_RNA) where: Base-Base interactions energy: -746.252 where: short stacking energy: -291.608 Base-Backbone interact. energy: -2.182 local terms energy: -276.532431 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -75.795 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1009.636945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.636945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.703446 (E_RNA) where: Base-Base interactions energy: -738.073 where: short stacking energy: -287.496 Base-Backbone interact. energy: 1.547 local terms energy: -277.177062 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -76.656 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1288.859539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.859539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.199040 (E_RNA) where: Base-Base interactions energy: -903.354 where: short stacking energy: -382.850 Base-Backbone interact. energy: -0.126 local terms energy: -385.718443 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -119.585 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1279.404084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.404084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.972625 (E_RNA) where: Base-Base interactions energy: -911.034 where: short stacking energy: -366.562 Base-Backbone interact. energy: -0.414 local terms energy: -370.826278 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -111.413 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1240.499597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.499597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.379080 (E_RNA) where: Base-Base interactions energy: -873.186 where: short stacking energy: -370.771 Base-Backbone interact. energy: -0.212 local terms energy: -367.981697 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -60.699 tors. eta vs tors. theta energy: -104.439 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1202.029253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.029253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.556448 (E_RNA) where: Base-Base interactions energy: -865.244 where: short stacking energy: -350.574 Base-Backbone interact. energy: -0.967 local terms energy: -336.345233 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -102.576 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: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1197.944572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.944572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.242211 (E_RNA) where: Base-Base interactions energy: -859.966 where: short stacking energy: -353.849 Base-Backbone interact. energy: 1.135 local terms energy: -341.411869 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -77.708 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -105.357 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1143.014123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.014123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.554296 (E_RNA) where: Base-Base interactions energy: -824.918 where: short stacking energy: -313.196 Base-Backbone interact. energy: -1.324 local terms energy: -320.312212 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -92.633 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: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1068.170232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.527101 (E_RNA) where: Base-Base interactions energy: -774.717 where: short stacking energy: -298.128 Base-Backbone interact. energy: 0.393 local terms energy: -302.202582 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1063.591919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.591919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.150007 (E_RNA) where: Base-Base interactions energy: -752.474 where: short stacking energy: -301.100 Base-Backbone interact. energy: -1.135 local terms energy: -312.541232 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -84.428 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1033.421564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.421564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.916776 (E_RNA) where: Base-Base interactions energy: -755.744 where: short stacking energy: -297.470 Base-Backbone interact. energy: 0.124 local terms energy: -281.296390 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1021.812077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.812077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.636678 (E_RNA) where: Base-Base interactions energy: -726.394 where: short stacking energy: -288.140 Base-Backbone interact. energy: -1.016 local terms energy: -296.226448 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -89.067 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1284.563097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.563097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.313724 (E_RNA) where: Base-Base interactions energy: -914.541 where: short stacking energy: -371.903 Base-Backbone interact. energy: -0.631 local terms energy: -372.142565 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -100.562 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: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1262.512141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.512141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.531527 (E_RNA) where: Base-Base interactions energy: -884.033 where: short stacking energy: -374.828 Base-Backbone interact. energy: 0.360 local terms energy: -379.858243 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -111.074 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: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1253.933618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.933618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.987362 (E_RNA) where: Base-Base interactions energy: -876.230 where: short stacking energy: -369.698 Base-Backbone interact. energy: -0.729 local terms energy: -378.028447 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -70.222 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -57.101 tors. eta vs tors. theta energy: -106.560 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1206.454478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.454478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.360383 (E_RNA) where: Base-Base interactions energy: -837.057 where: short stacking energy: -335.581 Base-Backbone interact. energy: -0.394 local terms energy: -369.909751 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -68.767 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -100.896 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1183.348580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.348580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.049764 (E_RNA) where: Base-Base interactions energy: -839.666 where: short stacking energy: -343.624 Base-Backbone interact. energy: 3.071 local terms energy: -347.454748 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -108.010 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1170.973327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.973327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.473739 (E_RNA) where: Base-Base interactions energy: -841.161 where: short stacking energy: -328.985 Base-Backbone interact. energy: -0.171 local terms energy: -333.141735 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -103.105 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1091.637190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.637190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.427888 (E_RNA) where: Base-Base interactions energy: -764.633 where: short stacking energy: -299.310 Base-Backbone interact. energy: -0.533 local terms energy: -332.214549 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -88.247 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1053.519624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.519624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.978427 (E_RNA) where: Base-Base interactions energy: -754.470 where: short stacking energy: -293.960 Base-Backbone interact. energy: 3.077 local terms energy: -311.584963 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1063.017730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.017730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.129130 (E_RNA) where: Base-Base interactions energy: -775.354 where: short stacking energy: -298.531 Base-Backbone interact. energy: 1.605 local terms energy: -293.379526 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1025.958696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.958696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.895989 (E_RNA) where: Base-Base interactions energy: -746.752 where: short stacking energy: -291.747 Base-Backbone interact. energy: 0.769 local terms energy: -286.649475 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1297.199088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.199088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.989873 (E_RNA) where: Base-Base interactions energy: -927.356 where: short stacking energy: -384.293 Base-Backbone interact. energy: -1.088 local terms energy: -372.545878 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -56.006 tors. eta vs tors. theta energy: -114.129 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: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1264.232944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.232944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.037103 (E_RNA) where: Base-Base interactions energy: -889.944 where: short stacking energy: -388.074 Base-Backbone interact. energy: -0.807 local terms energy: -374.285560 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -110.971 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: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1224.012673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.012673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.777244 (E_RNA) where: Base-Base interactions energy: -874.012 where: short stacking energy: -342.173 Base-Backbone interact. energy: 0.846 local terms energy: -351.611254 where: bonds (distance) C4'-P energy: -71.459 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -65.869 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -96.842 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1225.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.366159 (E_RNA) where: Base-Base interactions energy: -877.481 where: short stacking energy: -362.403 Base-Backbone interact. energy: -0.630 local terms energy: -348.254977 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -108.826 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1204.773992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.773992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.594283 (E_RNA) where: Base-Base interactions energy: -863.698 where: short stacking energy: -352.956 Base-Backbone interact. energy: 2.090 local terms energy: -343.986661 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -99.155 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1158.038844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.038844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.139241 (E_RNA) where: Base-Base interactions energy: -824.766 where: short stacking energy: -338.044 Base-Backbone interact. energy: 0.500 local terms energy: -337.872995 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -102.218 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1065.087782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.087782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.133671 (E_RNA) where: Base-Base interactions energy: -775.088 where: short stacking energy: -322.461 Base-Backbone interact. energy: -1.434 local terms energy: -293.692598 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -87.500 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1076.743373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.743373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.317486 (E_RNA) where: Base-Base interactions energy: -774.201 where: short stacking energy: -302.387 Base-Backbone interact. energy: 0.737 local terms energy: -306.852981 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -90.847 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1056.023397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.023397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.584752 (E_RNA) where: Base-Base interactions energy: -766.568 where: short stacking energy: -296.734 Base-Backbone interact. energy: -1.709 local terms energy: -289.307778 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -77.937 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -995.491673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.491673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.740016 (E_RNA) where: Base-Base interactions energy: -727.635 where: short stacking energy: -286.793 Base-Backbone interact. energy: -1.109 local terms energy: -273.995641 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1296.934732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.934732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.114243 (E_RNA) where: Base-Base interactions energy: -918.950 where: short stacking energy: -376.403 Base-Backbone interact. energy: -0.509 local terms energy: -379.655530 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -77.975 flat angles P-C4'-P energy: -60.520 tors. eta vs tors. theta energy: -107.686 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: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1273.620099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.620099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.403219 (E_RNA) where: Base-Base interactions energy: -905.442 where: short stacking energy: -387.619 Base-Backbone interact. energy: 4.105 local terms energy: -373.066436 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -113.680 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1260.291446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.291446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.324500 (E_RNA) where: Base-Base interactions energy: -885.322 where: short stacking energy: -381.003 Base-Backbone interact. energy: -1.339 local terms energy: -374.663935 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -65.508 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -59.684 tors. eta vs tors. theta energy: -114.767 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1223.795843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.795843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.367793 (E_RNA) where: Base-Base interactions energy: -855.789 where: short stacking energy: -343.585 Base-Backbone interact. energy: -0.725 local terms energy: -367.852866 where: bonds (distance) C4'-P energy: -72.347 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -79.302 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -102.887 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: 494 Temperature: 1.100000 Total energy: -1183.855620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.855620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.263086 (E_RNA) where: Base-Base interactions energy: -847.147 where: short stacking energy: -345.540 Base-Backbone interact. energy: -1.050 local terms energy: -336.065709 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -96.942 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1143.802684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.802684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.065918 (E_RNA) where: Base-Base interactions energy: -829.947 where: short stacking energy: -330.882 Base-Backbone interact. energy: 0.645 local terms energy: -319.764754 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -91.990 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1097.051285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.051285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.466550 (E_RNA) where: Base-Base interactions energy: -767.081 where: short stacking energy: -315.820 Base-Backbone interact. energy: -2.764 local terms energy: -328.851083 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -94.955 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1053.244818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.244818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.371178 (E_RNA) where: Base-Base interactions energy: -769.944 where: short stacking energy: -303.717 Base-Backbone interact. energy: -1.752 local terms energy: -286.674846 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -85.157 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1036.074607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.074607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.392628 (E_RNA) where: Base-Base interactions energy: -750.258 where: short stacking energy: -280.224 Base-Backbone interact. energy: 0.624 local terms energy: -294.758215 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -84.299 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1015.367248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.367248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.183678 (E_RNA) where: Base-Base interactions energy: -746.089 where: short stacking energy: -304.028 Base-Backbone interact. energy: -0.571 local terms energy: -275.523482 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -83.134 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: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1300.102976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.102976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.614246 (E_RNA) where: Base-Base interactions energy: -919.692 where: short stacking energy: -382.656 Base-Backbone interact. energy: -0.127 local terms energy: -383.795054 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -113.191 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1262.467804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.467804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.173096 (E_RNA) where: Base-Base interactions energy: -902.723 where: short stacking energy: -376.158 Base-Backbone interact. energy: -0.757 local terms energy: -359.692937 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -81.040 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1251.032002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.032002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.471294 (E_RNA) where: Base-Base interactions energy: -885.478 where: short stacking energy: -361.191 Base-Backbone interact. energy: -0.587 local terms energy: -365.405818 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -81.572 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -113.832 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1210.453343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.453343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.182220 (E_RNA) where: Base-Base interactions energy: -874.148 where: short stacking energy: -355.561 Base-Backbone interact. energy: -0.695 local terms energy: -339.339378 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -96.841 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1178.735529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.735529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.418764 (E_RNA) where: Base-Base interactions energy: -835.622 where: short stacking energy: -343.505 Base-Backbone interact. energy: -0.297 local terms energy: -343.500020 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -100.412 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1169.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.131854 (E_RNA) where: Base-Base interactions energy: -853.842 where: short stacking energy: -333.030 Base-Backbone interact. energy: -0.751 local terms energy: -317.537992 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -94.345 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: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1103.732257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.732257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.290844 (E_RNA) where: Base-Base interactions energy: -786.094 where: short stacking energy: -309.525 Base-Backbone interact. energy: -1.396 local terms energy: -322.799939 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -88.130 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1056.123440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.123440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.036449 (E_RNA) where: Base-Base interactions energy: -769.746 where: short stacking energy: -281.038 Base-Backbone interact. energy: -1.610 local terms energy: -286.680883 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1044.462981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.462981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.011785 (E_RNA) where: Base-Base interactions energy: -784.663 where: short stacking energy: -291.911 Base-Backbone interact. energy: -2.986 local terms energy: -259.363163 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1036.719162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.719162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.806525 (E_RNA) where: Base-Base interactions energy: -735.817 where: short stacking energy: -288.773 Base-Backbone interact. energy: -0.444 local terms energy: -301.545778 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -81.229 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: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1286.816614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.816614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.393689 (E_RNA) where: Base-Base interactions energy: -905.019 where: short stacking energy: -384.353 Base-Backbone interact. energy: -1.013 local terms energy: -381.361754 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -115.076 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1276.645192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.645192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.933952 (E_RNA) where: Base-Base interactions energy: -907.374 where: short stacking energy: -364.478 Base-Backbone interact. energy: -2.417 local terms energy: -370.142937 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -110.195 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1241.228409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.642354 (E_RNA) where: Base-Base interactions energy: -875.370 where: short stacking energy: -372.220 Base-Backbone interact. energy: -0.529 local terms energy: -365.743488 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -106.988 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1235.482524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.482524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.763650 (E_RNA) where: Base-Base interactions energy: -868.411 where: short stacking energy: -369.222 Base-Backbone interact. energy: -0.531 local terms energy: -367.822283 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -110.133 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: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1192.639243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.639243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.694053 (E_RNA) where: Base-Base interactions energy: -846.535 where: short stacking energy: -349.170 Base-Backbone interact. energy: -1.212 local terms energy: -345.946768 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -101.656 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: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1186.403954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.403954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.591885 (E_RNA) where: Base-Base interactions energy: -848.101 where: short stacking energy: -342.971 Base-Backbone interact. energy: -0.149 local terms energy: -339.341744 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -103.629 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1066.027503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.027503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.247858 (E_RNA) where: Base-Base interactions energy: -774.053 where: short stacking energy: -300.473 Base-Backbone interact. energy: -1.667 local terms energy: -295.528361 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -85.148 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: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1076.507993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.507993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.776748 (E_RNA) where: Base-Base interactions energy: -772.420 where: short stacking energy: -284.541 Base-Backbone interact. energy: -2.582 local terms energy: -305.696861 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1052.663781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.663781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.005318 (E_RNA) where: Base-Base interactions energy: -770.497 where: short stacking energy: -288.347 Base-Backbone interact. energy: -3.091 local terms energy: -282.416637 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -72.392 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1025.231691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.386407 (E_RNA) where: Base-Base interactions energy: -747.801 where: short stacking energy: -282.928 Base-Backbone interact. energy: 2.259 local terms energy: -284.844793 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1284.474151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.474151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.978352 (E_RNA) where: Base-Base interactions energy: -898.138 where: short stacking energy: -380.827 Base-Backbone interact. energy: -0.854 local terms energy: -385.986377 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -79.511 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -116.291 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1270.591470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.591470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.902700 (E_RNA) where: Base-Base interactions energy: -903.455 where: short stacking energy: -370.676 Base-Backbone interact. energy: -1.077 local terms energy: -369.369831 where: bonds (distance) C4'-P energy: -68.119 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -107.518 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1251.929716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.929716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.136377 (E_RNA) where: Base-Base interactions energy: -883.020 where: short stacking energy: -372.197 Base-Backbone interact. energy: -0.102 local terms energy: -369.014927 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -112.980 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1203.118386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.118386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.998596 (E_RNA) where: Base-Base interactions energy: -870.733 where: short stacking energy: -354.406 Base-Backbone interact. energy: -0.259 local terms energy: -333.006808 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1187.075197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.075197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.312808 (E_RNA) where: Base-Base interactions energy: -834.876 where: short stacking energy: -352.720 Base-Backbone interact. energy: -0.688 local terms energy: -352.748637 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -76.591 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -107.903 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1190.489532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.489532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.033011 (E_RNA) where: Base-Base interactions energy: -844.903 where: short stacking energy: -354.157 Base-Backbone interact. energy: -1.439 local terms energy: -345.690648 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -96.089 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1085.834776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.834776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.850013 (E_RNA) where: Base-Base interactions energy: -780.282 where: short stacking energy: -303.871 Base-Backbone interact. energy: -1.695 local terms energy: -305.873784 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -82.809 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1062.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.369550 (E_RNA) where: Base-Base interactions energy: -774.805 where: short stacking energy: -299.499 Base-Backbone interact. energy: -3.639 local terms energy: -287.925418 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -85.188 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1041.733930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.733930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.877370 (E_RNA) where: Base-Base interactions energy: -756.790 where: short stacking energy: -295.181 Base-Backbone interact. energy: -0.543 local terms energy: -295.544911 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1011.395284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.395284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.198603 (E_RNA) where: Base-Base interactions energy: -750.722 where: short stacking energy: -292.829 Base-Backbone interact. energy: -0.802 local terms energy: -267.674389 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1289.815681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.815681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.235164 (E_RNA) where: Base-Base interactions energy: -914.317 where: short stacking energy: -379.295 Base-Backbone interact. energy: -0.290 local terms energy: -377.628225 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -110.888 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1287.888826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.888826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.497355 (E_RNA) where: Base-Base interactions energy: -905.238 where: short stacking energy: -398.535 Base-Backbone interact. energy: 0.077 local terms energy: -383.336260 where: bonds (distance) C4'-P energy: -66.433 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -81.397 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -114.696 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1244.917024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.917024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.479717 (E_RNA) where: Base-Base interactions energy: -874.487 where: short stacking energy: -375.870 Base-Backbone interact. energy: -1.895 local terms energy: -370.098156 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -79.237 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -109.399 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: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1231.726316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.726316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.071904 (E_RNA) where: Base-Base interactions energy: -863.273 where: short stacking energy: -353.651 Base-Backbone interact. energy: -0.657 local terms energy: -368.142305 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -102.167 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1181.221304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.221304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.775955 (E_RNA) where: Base-Base interactions energy: -840.728 where: short stacking energy: -337.227 Base-Backbone interact. energy: -0.715 local terms energy: -342.332047 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -99.288 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1161.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.321499 (E_RNA) where: Base-Base interactions energy: -832.073 where: short stacking energy: -336.239 Base-Backbone interact. energy: 0.726 local terms energy: -331.974200 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -72.624 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1112.517901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.517901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.156250 (E_RNA) where: Base-Base interactions energy: -810.827 where: short stacking energy: -323.378 Base-Backbone interact. energy: 3.509 local terms energy: -307.187822 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -90.657 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1090.476326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.476326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.578748 (E_RNA) where: Base-Base interactions energy: -788.164 where: short stacking energy: -307.657 Base-Backbone interact. energy: -0.376 local terms energy: -305.038361 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1033.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.429114 (E_RNA) where: Base-Base interactions energy: -741.814 where: short stacking energy: -293.766 Base-Backbone interact. energy: -1.230 local terms energy: -293.385325 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1054.564513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.564513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.038656 (E_RNA) where: Base-Base interactions energy: -752.095 where: short stacking energy: -293.082 Base-Backbone interact. energy: 3.404 local terms energy: -309.347495 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -72.113 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -80.269 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/HCV85-siRNA721-466d810c_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1308.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.613642 (E_RNA) where: Base-Base interactions energy: -913.158 where: short stacking energy: -382.380 Base-Backbone interact. energy: 0.119 local terms energy: -398.574960 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -57.957 tors. eta vs tors. theta energy: -111.357 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: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1265.461238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.038944 (E_RNA) where: Base-Base interactions energy: -885.008 where: short stacking energy: -375.931 Base-Backbone interact. energy: -0.691 local terms energy: -380.339853 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -83.673 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -113.534 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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1222.368148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.368148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.712507 (E_RNA) where: Base-Base interactions energy: -876.320 where: short stacking energy: -362.362 Base-Backbone interact. energy: 1.218 local terms energy: -347.610693 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -114.213 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1234.732847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.732847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.448590 (E_RNA) where: Base-Base interactions energy: -874.066 where: short stacking energy: -360.110 Base-Backbone interact. energy: -0.520 local terms energy: -360.862456 where: bonds (distance) C4'-P energy: -64.239 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -74.868 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -103.941 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: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1184.459964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.459964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.094665 (E_RNA) where: Base-Base interactions energy: -838.324 where: short stacking energy: -341.889 Base-Backbone interact. energy: -0.245 local terms energy: -350.526276 where: bonds (distance) C4'-P energy: -65.784 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -99.570 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: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1108.664495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.664495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.322782 (E_RNA) where: Base-Base interactions energy: -793.577 where: short stacking energy: -313.534 Base-Backbone interact. energy: -1.195 local terms energy: -317.513172 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -71.674 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1109.630895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.630895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.330051 (E_RNA) where: Base-Base interactions energy: -783.283 where: short stacking energy: -296.026 Base-Backbone interact. energy: -0.455 local terms energy: -329.592257 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -86.014 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1062.160568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.160568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.176514 (E_RNA) where: Base-Base interactions energy: -780.767 where: short stacking energy: -309.276 Base-Backbone interact. energy: -1.927 local terms energy: -287.482418 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: 8.016 (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: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1034.994150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.994150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.407348 (E_RNA) where: Base-Base interactions energy: -747.684 where: short stacking energy: -288.788 Base-Backbone interact. energy: 0.881 local terms energy: -293.604399 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: 5.413 (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: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1038.625061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.625061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.479027 (E_RNA) where: Base-Base interactions energy: -745.402 where: short stacking energy: -291.596 Base-Backbone interact. energy: 4.361 local terms energy: -298.437614 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -68.964 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -86.051 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)